3-(3-methylsulfonylphenyl)benzoic acid

C14H12O4S — CID 53216614

IUPAC3-(3-methylsulfonylphenyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyCRFKLEDBWMGUED-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.46
Rot. Bonds3

About 3-(3-methylsulfonylphenyl)benzoic acid

3-(3-methylsulfonylphenyl)benzoic acid (PubChem CID 53216614) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)benzoic acid
PubChem CID53216614
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-(3-methylsulfonylphenyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyCRFKLEDBWMGUED-UHFFFAOYSA-N
XLogP2.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)benzoic acid?
The IUPAC name of 3-(3-methylsulfonylphenyl)benzoic acid (CID 53216614) is 3-(3-methylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)benzoic acid?
The canonical SMILES for 3-(3-methylsulfonylphenyl)benzoic acid is CS(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)benzoic acid?
The InChIKey is CRFKLEDBWMGUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 3-(3-methylsulfonylphenyl)benzoic acid?
3-(3-methylsulfonylphenyl)benzoic acid has a molecular weight of 276.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 53216614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).