3-(cyclopentanesulfonyl)-4-methoxybenzoic acid

• ChemBase ID: 263164
• Molecular Formular: C13H16O5S
• Molecular Mass: 284.32814
• Monoisotopic Mass: 284.07184461
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C13H16O5S/c1-18-11-7-6-9(13(14)15)8-12(11)19(16,17)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
• InChIKey: LTXJILRSXBVWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentanesulfonyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(cyclopentanesulfonyl)-4-methoxybenzoic acid
• Synonyms: 3-(cyclopentanesulfonyl)-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD12633193
• PubChem SID: 164319074
• PubChem CID: 43323232

CALCULATED PROPERTIES

• Acid pKa: 4.0818787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54149836
• LogD (pH = 7.4): -1.1376957
• Log P: 1.9725463
• Molar Refractivity: 70.0282 cm^3
• Polarizability: 27.865988 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%