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5-Chloro-2-methyl-3-phenylsulfonyl-1-benzofuran

PubChem CID
139074914
Structure
5-Chloro-2-methyl-3-phenylsulfonyl-1-benzofuran_small.png
5-Chloro-2-methyl-3-phenylsulfonyl-1-benzofuran_3D_Structure.png
5-Chloro-2-methyl-3-phenylsulfonyl-1-benzofuran__Crystal_Structure.png
Molecular Formula
Synonyms
5-chloro-2-methyl-3-phenylsulfonyl-1-benzofuran
Molecular Weight
613.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-Chloro-2-methyl-3-phenylsulfonyl-1-benzofuran.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk. 5-Chloro-2-methyl-3-phenylsulfonyl-1-benzofuran. Acta Crystallographica Section E 2008;64(7):o1190-. DOI: 10.1107/S1600536808015699
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
7.4029 Å
b
9.2669 Å
c
20.889 Å
α
100.953 °
β
95.626 °
γ
104.212 °
Z
4
Z'
2
Residual factor
0.0497
Component
2 x Clc1ccc2c(c1)c(c(o2)C)S(=O)(=O)c1ccccc1 (3-(Benzenesulfonyl)-5-chloro-2-methyl-1-benzofuran)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(benzenesulfonyl)-5-chloro-2-methyl-1-benzofuran
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/2C15H11ClO3S/c2*1-10-15(13-9-11(16)7-8-14(13)19-10)20(17,18)12-5-3-2-4-6-12/h2*2-9H,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=C(C2=C(O1)C=CC(=C2)Cl)S(=O)(=O)C3=CC=CC=C3.CC1=C(C2=C(O1)C=CC(=C2)Cl)S(=O)(=O)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C30H22Cl2O6S2
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
613.5 g/mol
Reference
Computed by PubChem 2.1 (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
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
612.0234862 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
612.0234862 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
111Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
439
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Literature

5.1 Chemical Co-Occurrences in Literature

6 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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