1-(4-chlorobenzenesulfonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 252293
• Molecular Formular: C10H9ClO4S
• Molecular Mass: 260.69406
• Monoisotopic Mass: 259.99100745
• SMILES: C1(S(=O)(=O)c2ccc(cc2)Cl)(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO4S/c11-7-1-3-8(4-2-7)16(14,15)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: GAABDRSLTXUNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-[(4-chlorophenyl)sulfonyl]cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD00764657
• PubChem SID: 164308203
• PubChem CID: 801723

CALCULATED PROPERTIES

• Acid pKa: 2.8413718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55886227
• LogD (pH = 7.4): -1.4447968
• Log P: 2.0458617
• Molar Refractivity: 57.953 cm^3
• Polarizability: 23.638344 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%