2-[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 271241
• Molecular Formular: C12H19NO5S
• Molecular Mass: 289.34796
• Monoisotopic Mass: 289.09839371
• SMILES: S1(=O)(=O)CC(NC(=O)C2C(C(=O)O)CCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H19NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h8-10H,1-7H2,(H,13,14)(H,15,16)
• InChIKey: ALUJUYLZWNYHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09907041
• PubChem SID: 164327151
• PubChem CID: 22689047

CALCULATED PROPERTIES

• Acid pKa: 3.9334955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2637577
• LogD (pH = 7.4): -3.8862727
• Log P: -0.6902819
• Molar Refractivity: 67.3557 cm^3
• Polarizability: 27.428312 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%