1-N-[(3S)-2-oxooxolan-3-yl]benzene-1,4-disulfonamide

• ChemBase ID: 270966
• Molecular Formular: C10H12N2O6S2
• Molecular Mass: 320.34208
• Monoisotopic Mass: 320.01367811
• SMILES: S(=O)(=O)(N[C@@H]1C(=O)OCC1)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1OCC[C@@H]1NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H12N2O6S2/c11-19(14,15)7-1-3-8(4-2-7)20(16,17)12-9-5-6-18-10(9)13/h1-4,9,12H,5-6H2,(H2,11,14,15)/t9-/m0/s1
• InChIKey: JORRRCOEYVDOPY-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(3S)-2-oxooxolan-3-yl]benzene-1,4-disulfonamide
• IUPAC Traditional name: 1-N-[(3S)-2-oxooxolan-3-yl]benzene-1,4-disulfonamide
• Synonyms: 1-N-[(3S)-2-oxooxolan-3-yl]benzene-1,4-disulfonamide

Database IDs

• MDL Number: MFCD17977036
• PubChem SID: 164326876
• PubChem CID: 50989784

CALCULATED PROPERTIES

• Acid pKa: 9.352161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8668022
• LogD (pH = 7.4): -0.8710239
• Log P: -0.86674815
• Molar Refractivity: 68.7659 cm^3
• Polarizability: 28.535162 Å^3
• Polar Surface Area: 132.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -1.031

Product Information

• Purity: 95%