1-(benzenesulfonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 113372
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: C1(S(=O)(=O)c2ccccc2)(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H10O4S/c11-9(12)10(6-7-10)15(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: YDOBIWATTBNXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(Phenylsulfonyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 97383-41-0
• MDL Number: MFCD00547146
• PubChem SID: 162098755
• PubChem CID: 786445

CALCULATED PROPERTIES

• Acid pKa: 3.0021973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0187564
• LogD (pH = 7.4): -2.0325136
• Log P: 1.441817
• Molar Refractivity: 53.1482 cm^3
• Polarizability: 21.687136 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.328

Product Information

• Purity: 95+%