2-(3-chlorophenyl)sulfonylacetic acid

C8H7ClO4S — CID 23047945

IUPAC2-(3-chlorophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyXMYCVQKTXWHUGQ-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.20
Rot. Bonds3

About 2-(3-chlorophenyl)sulfonylacetic acid

2-(3-chlorophenyl)sulfonylacetic acid (PubChem CID 23047945) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfonylacetic acid
PubChem CID23047945
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name2-(3-chlorophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyXMYCVQKTXWHUGQ-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfonylacetic acid?
The IUPAC name of 2-(3-chlorophenyl)sulfonylacetic acid (CID 23047945) is 2-(3-chlorophenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)sulfonylacetic acid?
The canonical SMILES for 2-(3-chlorophenyl)sulfonylacetic acid is O=C(O)CS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfonylacetic acid?
The InChIKey is XMYCVQKTXWHUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11).
What are the key properties of 2-(3-chlorophenyl)sulfonylacetic acid?
2-(3-chlorophenyl)sulfonylacetic acid has a molecular weight of 234.66 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfonylacetic acid is sourced from PubChem (CID 23047945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).