3-methanesulfonyl-1,2,5,6,7,8-hexahydroquinoline-2,5-dione

• ChemBase ID: 277726
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: c1(S(=O)(=O)C)c(=O)[nH]c2c(c1)C(=O)CCC2
• Canonical SMILES: O=C1CCCc2c1cc(c(=O)[nH]2)S(=O)(=O)C
• InChI: InChI=1S/C10H11NO4S/c1-16(14,15)9-5-6-7(11-10(9)13)3-2-4-8(6)12/h5H,2-4H2,1H3,(H,11,13)
• InChIKey: PXHOMHHSMLQWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-1,2,5,6,7,8-hexahydroquinoline-2,5-dione
• IUPAC Traditional name: 3-methanesulfonyl-1,6,7,8-tetrahydroquinoline-2,5-dione
• Synonyms: 3-methanesulfonyl-1,2,5,6,7,8-hexahydroquinoline-2,5-dione

Database IDs

• MDL Number: MFCD19982409
• PubChem SID: 164333636
• PubChem CID: 53621910

CALCULATED PROPERTIES

• Acid pKa: 10.182262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8045808
• LogD (pH = 7.4): -0.80520743
• Log P: -0.8045728
• Molar Refractivity: 60.1525 cm^3
• Polarizability: 22.77065 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.364

Product Information

• Purity: 95%