1-(3,4-dimethylbenzenesulfonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 12952
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: C1(C(=O)O)(S(=O)(=O)c2ccc(c(c2)C)C)CC1
• Canonical SMILES: OC(=O)C1(CC1)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H14O4S/c1-8-3-4-10(7-9(8)2)17(15,16)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: BBUHEORSHLSIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylbenzenesulfonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethylbenzenesulfonyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3,4-Dimethyl-benzenesulfonyl)-cyclopropane-carboxylic acid

Database IDs

• CAS Number: 505071-93-2
• MDL Number: MFCD03724010
• PubChem SID: 160976259
• PubChem CID: 846187

CALCULATED PROPERTIES

• Acid pKa: 3.3050687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2906159
• LogD (pH = 7.4): -0.9563626
• Log P: 2.4686599
• Molar Refractivity: 63.2306 cm^3
• Polarizability: 25.196007 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false