5-Mesyl-o-anisic acid, anhydride with ethyl hydrogen carbonate
PubChem CID
44145490
Structure
Molecular Formula
Synonyms
- 94134-08-4
- EINECS 302-774-8
- 5-Mesyl-o-anisic acid, anhydride with ethyl hydrogen carbonate
- DTXSID80916377
- Ethyl 5-(methanesulfonyl)-2-methoxybenzoyl carbonate
Molecular Weight
302.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2009-08-20
- Modify:2024-12-07
Chemical Structure Depiction
ethoxycarbonyl 2-methoxy-5-methylsulfonylbenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H14O7S/c1-4-18-12(14)19-11(13)9-7-8(20(3,15)16)5-6-10(9)17-2/h5-7H,4H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KOJHRRLLVAPJDU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCOC(=O)OC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C12H14O7S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
302.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
302.04602395 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
302.04602395 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
104Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
451
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Benzoic acid, 2-methoxy-5-(methylsulfonyl)-, anhydride with ethyl hydrogen carbonatehttps://commonchemistry.cas.org/detail?cas_rn=94134-08-4
- ChemIDplus5-Mesyl-o-anisic acid, anhydride with ethyl hydrogen carbonatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0094134084ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxEthyl 5-(methanesulfonyl)-2-methoxybenzoyl carbonatehttps://comptox.epa.gov/dashboard/DTXSID80916377
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice5-mesyl-o-anisic acid, anhydride with ethyl hydrogen carbonatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.093.388
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataEthyl 5-(methanesulfonyl)-2-methoxybenzoyl carbonatehttps://www.wikidata.org/wiki/Q82887584
- PubChem
CONTENTS