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Krofeupwegbffx-fhiarwjisa-

PubChem CID
12512873
Structure
Krofeupwegbffx-fhiarwjisa-_small.png
Krofeupwegbffx-fhiarwjisa-_3D_Structure.png
Molecular Formula
Synonyms
  • KROFEUPWEGBFFX-FHIARWJISA-
  • InChI=1/C24H24Br2O4S3/c1-17(13-15-32(27,28)23-9-5-21(25)6-10-23)19(3)31-20(4)18(2)14-16-33(29,30)24-11-7-22(26)8-12-24/h5-16H,1-4H3/b15-13+,16-14+,19-17+,20-18+
Molecular Weight
632.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-08
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Krofeupwegbffx-fhiarwjisa-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-bromo-4-[(1E,3E)-4-[(2E,4E)-5-(4-bromophenyl)sulfonyl-3-methylpenta-2,4-dien-2-yl]sulfanyl-3-methylpenta-1,3-dienyl]sulfonylbenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C24H24Br2O4S3/c1-17(13-15-32(27,28)23-9-5-21(25)6-10-23)19(3)31-20(4)18(2)14-16-33(29,30)24-11-7-22(26)8-12-24/h5-16H,1-4H3/b15-13+,16-14+,19-17+,20-18+
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KROFEUPWEGBFFX-FHIARWJISA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C/C(=C(\S/C(=C(/C=C/S(=O)(=O)C1=CC=C(C=C1)Br)\C)/C)/C)/C=C/S(=O)(=O)C2=CC=C(C=C2)Br
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C24H24Br2O4S3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
632.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
631.91830 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
629.92035 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
110Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
915
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
4
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 1D NMR Spectra

1D NMR Spectra

6 Information Sources

CONTENTS