3-(chlorosulfonyl)-4-(propan-2-yl)benzoic acid

• ChemBase ID: 260041
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(c1c(ccc(c1)C(=O)O)C(C)C)Cl
• Canonical SMILES: CC(c1ccc(cc1S(=O)(=O)Cl)C(=O)O)C
• InChI: InChI=1S/C10H11ClO4S/c1-6(2)8-4-3-7(10(12)13)5-9(8)16(11,14)15/h3-6H,1-2H3,(H,12,13)
• InChIKey: KSRCCOHUNHPILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-isopropylbenzoic acid
• Synonyms: 3-(chlorosulfonyl)-4-(propan-2-yl)benzoic acid; 3-Chlorosulfonyl-4-isopropyl-benzoic acid

Database IDs

• CAS Number: 59815-29-1
• MDL Number: MFCD03426382
• PubChem SID: 164315951
• PubChem CID: 309510

CALCULATED PROPERTIES

• Acid pKa: 3.9385831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2536117
• LogD (pH = 7.4): -0.3710899
• Log P: 2.822141
• Molar Refractivity: 61.6992 cm^3
• Polarizability: 24.248669 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%; 97%