4-(methylsulfonylmethyl)benzoic acid

C9H10O4S — CID 506069

IUPAC4-(methylsulfonylmethyl)benzoic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyHPGPGXQMPNJNPV-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.93
Rot. Bonds3

About 4-(methylsulfonylmethyl)benzoic acid

4-(methylsulfonylmethyl)benzoic acid (PubChem CID 506069) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)benzoic acid
PubChem CID506069
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name4-(methylsulfonylmethyl)benzoic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyHPGPGXQMPNJNPV-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)benzoic acid?
The IUPAC name of 4-(methylsulfonylmethyl)benzoic acid (CID 506069) is 4-(methylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 4-(methylsulfonylmethyl)benzoic acid?
The canonical SMILES for 4-(methylsulfonylmethyl)benzoic acid is CS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)benzoic acid?
The InChIKey is HPGPGXQMPNJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 4-(methylsulfonylmethyl)benzoic acid?
4-(methylsulfonylmethyl)benzoic acid has a molecular weight of 214.24 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 506069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).