(3R,4S)-4-benzamidothiolan-3-yl methanesulfonate

• ChemBase ID: 188117
• Molecular Formular: C12H15NO4S2
• Molecular Mass: 301.3818
• Monoisotopic Mass: 301.04424997
• SMILES: S(=O)(=O)(O[C@@H]1[C@H](NC(=O)c2ccccc2)CSC1)C
• Canonical SMILES: O=C(c1ccccc1)N[C@@H]1CSC[C@@H]1OS(=O)(=O)C
• InChI: InChI=1S/C12H15NO4S2/c1-19(15,16)17-11-8-18-7-10(11)13-12(14)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,13,14)/t10-,11+/m1/s1
• InChIKey: XKAIZQVEFDBPBX-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-benzamidothiolan-3-yl methanesulfonate
• IUPAC Traditional name: (3R,4S)-4-benzamidothiolan-3-yl methanesulfonate

Database IDs

• PubChem SID: 164244027
• PubChem CID: 7007047

CALCULATED PROPERTIES

• Acid pKa: 15.049441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77431685
• LogD (pH = 7.4): 0.77431726
• Log P: 0.77431726
• Molar Refractivity: 73.7784 cm^3
• Polarizability: 29.638124 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds