6-[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 271247
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: S1(=O)(=O)CC(NC(=O)C2C(C(=O)O)CC=CC2)CC1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H17NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,8-10H,3-7H2,(H,13,14)(H,15,16)
• InChIKey: SISPNTRQQLNRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12477090
• PubChem SID: 164327157
• PubChem CID: 43396578

CALCULATED PROPERTIES

• Acid pKa: 3.8856742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6717465
• LogD (pH = 7.4): -4.273156
• Log P: -1.0522035
• Molar Refractivity: 68.4723 cm^3
• Polarizability: 27.176908 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.029

Product Information

• Purity: 95%