methyl 5-[(2S,3R,4S)-4-methanesulfonamido-3-(methanesulfonyloxy)thiolan-2-yl]pentanoate

• ChemBase ID: 183540
• Molecular Formular: C12H23NO7S3
• Molecular Mass: 389.50852
• Monoisotopic Mass: 389.06366508
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](OS(=O)(=O)C)[C@@H](SC1)CCCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCC[C@@H]1SC[C@H]([C@H]1OS(=O)(=O)C)NS(=O)(=O)C
• InChI: InChI=1S/C12H23NO7S3/c1-19-11(14)7-5-4-6-10-12(20-23(3,17)18)9(8-21-10)13-22(2,15)16/h9-10,12-13H,4-8H2,1-3H3/t9-,10+,12-/m1/s1
• InChIKey: CGEJVMGUSFGCQX-JFGNBEQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2S,3R,4S)-4-methanesulfonamido-3-(methanesulfonyloxy)thiolan-2-yl]pentanoate
• IUPAC Traditional name: methyl 5-[(2S,3R,4S)-4-methanesulfonamido-3-(methanesulfonyloxy)thiolan-2-yl]pentanoate

Database IDs

• PubChem SID: 164239450
• PubChem CID: 6571862

CALCULATED PROPERTIES

• Acid pKa: 9.161864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5122707
• LogD (pH = 7.4): -0.5187813
• Log P: -0.5121869
• Molar Refractivity: 85.8614 cm^3
• Polarizability: 36.351013 Å^3
• Polar Surface Area: 115.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds