1-(4-methylbenzenesulfonyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 263661
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: S(=O)(=O)(C1(C(=O)O)CCC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1(CCC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H14O4S/c1-9-3-5-10(6-4-9)17(15,16)12(11(13)14)7-2-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: QLQDYJNBDKGHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-[(4-methylbenzene)sulfonyl]cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09044776
• PubChem SID: 164319571
• PubChem CID: 16772459

CALCULATED PROPERTIES

• Acid pKa: 3.2773921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19551921
• LogD (pH = 7.4): -1.0309846
• Log P: 2.399807
• Molar Refractivity: 62.7904 cm^3
• Polarizability: 25.269724 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%