2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid

C14H11ClO4S — CID 68880717

IUPAC2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C14H11ClO4S/c15-14-10(9-13(16)17)5-4-8-12(14)20(18,19)11-6-2-1-3-7-11/h1-8H,9H2,(H,16,17)
InChIKeySDMCWEAHTAZDCZ-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.80
Rot. Bonds4

About 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid

2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid (PubChem CID 68880717) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid
PubChem CID68880717
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C14H11ClO4S/c15-14-10(9-13(16)17)5-4-8-12(14)20(18,19)11-6-2-1-3-7-11/h1-8H,9H2,(H,16,17)
InChIKeySDMCWEAHTAZDCZ-UHFFFAOYSA-N
XLogP2.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-bis(benzenesulfonyl)benzene
CID 19980733
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
2-[2-[4-(4-fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
1-(benzenesulfonylsulfonyl)-2,3-dichlorobenzene
CID 21259718
2-(benzenesulfonyl)-6-chloroaniline
CID 22766719
[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate
CID 54096684
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid
CID 127031171
CID 172781001
CID 172781001
1-(benzenesulfonyl)-3-chloro-2-fluorobenzene
CID 118451545
2-(2-chloro-3-sulfamoylphenyl)acetamide
CID 169224386
2-[2-(2,3-dichlorophenyl)sulfanylphenyl]acetic acid
CID 12742097
2-[2-[(2,3-dichloroanilino)methyl]phenyl]acetic acid
CID 115461544

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid?
The IUPAC name of 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid (CID 68880717) is 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid?
The canonical SMILES for 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid is O=C(O)Cc1cccc(S(=O)(=O)c2ccccc2)c1Cl.
What is the InChIKey of 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid?
The InChIKey is SDMCWEAHTAZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c15-14-10(9-13(16)17)5-4-8-12(14)20(18,19)11-6-2-1-3-7-11/h1-8H,9H2,(H,16,17).
What are the key properties of 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid?
2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid has a molecular weight of 310.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid is sourced from PubChem (CID 68880717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).