2-chloro-5-(propane-2-sulfonyl)benzoic acid

• ChemBase ID: 285966
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)C(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)C(C)C
• InChI: InChI=1S/C10H11ClO4S/c1-6(2)16(14,15)7-3-4-9(11)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: RFYYMOPRMPOPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(propane-2-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(propane-2-sulfonyl)benzoic acid
• Synonyms: 2-chloro-5-(propane-2-sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD11179970
• PubChem SID: 180671497
• PubChem CID: 43140999

CALCULATED PROPERTIES

• Acid pKa: 2.7659738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51736474
• LogD (pH = 7.4): -1.3436725
• Log P: 2.1529434
• Molar Refractivity: 61.124 cm^3
• Polarizability: 24.334658 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%