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Benzoic acid, 5-amino-2-[(4-aminophenyl)sulfonyl]-, methyl ester

PubChem CID
627804
Structure
Benzoic acid, 5-amino-2-[(4-aminophenyl)sulfonyl]-, methyl ester_small.png
Benzoic acid, 5-amino-2-[(4-aminophenyl)sulfonyl]-, methyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 34332-21-3
  • Benzoic acid, 5-amino-2-[(4-aminophenyl)sulfonyl]-, methyl ester
  • SCHEMBL9714080
  • DTXSID00347907
  • URUXPTCHGFMMRC-UHFFFAOYSA-N
Molecular Weight
306.34 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzoic acid, 5-amino-2-[(4-aminophenyl)sulfonyl]-, methyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-amino-2-(4-aminophenyl)sulfonylbenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C14H14N2O4S/c1-20-14(17)12-8-10(16)4-7-13(12)21(18,19)11-5-2-9(15)3-6-11/h2-8H,15-16H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

URUXPTCHGFMMRC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

COC(=O)C1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C14H14N2O4S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

34332-21-3

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.34 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
306.06742811 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
306.06742811 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
121Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
466
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
257021
Library
Main library
Total Peaks
128
m/z Top Peak
306
m/z 2nd Highest
108
m/z 3rd Highest
167
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Information Sources

  1. EPA DSSTox
    Benzoic acid, 5-amino-2-[(4-aminophenyl)sulfonyl]-, methyl ester
    https://comptox.epa.gov/dashboard/DTXSID00347907
  2. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    2-Carbomethoxy-4,4'-diaminodiphenyl sulfone
    http://www.nist.gov/srd/nist1a.cfm
  3. Wikidata
    Benzoic acid, 5-amino-2-[(4-aminophenyl)sulfonyl]-, methyl ester
    https://www.wikidata.org/wiki/Q82122220
  4. PubChem
CONTENTS