2-(4-methylsulfonylphenyl)acetic acid

C9H10O4S — CID 572345

IUPAC2-(4-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyHGGWOSYNRVOQJH-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.72
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)acetic acid

2-(4-methylsulfonylphenyl)acetic acid (PubChem CID 572345) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)acetic acid
PubChem CID572345
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name2-(4-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyHGGWOSYNRVOQJH-UHFFFAOYSA-N
XLogP0.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(4-methylsulfonylphenyl)acetic acid (CID 572345) is 2-(4-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(4-methylsulfonylphenyl)acetic acid is CS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)acetic acid?
The InChIKey is HGGWOSYNRVOQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(4-methylsulfonylphenyl)acetic acid?
2-(4-methylsulfonylphenyl)acetic acid has a molecular weight of 214.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 572345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).