N-[(1R,2R)-2-methanesulfonamidocyclohexyl]methanesulfonamide

• ChemBase ID: 69523
• Molecular Formular: C8H18N2O4S2
• Molecular Mass: 270.36952
• Monoisotopic Mass: 270.07079907
• SMILES: [C@@H]1([C@@H](CCCC1)NS(=O)(=O)C)NS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)C
• InChI: InChI=1S/C8H18N2O4S2/c1-15(11,12)9-7-5-3-4-6-8(7)10-16(2,13)14/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1
• InChIKey: JUWLQVLCYRNWSV-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-methanesulfonamidocyclohexyl]methanesulfonamide
• IUPAC Traditional name: N-[(1R,2R)-2-methanesulfonamidocyclohexyl]methanesulfonamide
• Synonyms: N,N'-((1R,2R)-Cyclohexane-1,2-diyl)dimethanesulfonamide

Database IDs

• CAS Number: 122833-58-3
• MDL Number: MFCD03411210
• PubChem SID: 162035249
• PubChem CID: 11043842

CALCULATED PROPERTIES

• Acid pKa: 10.160465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3802114
• LogD (pH = 7.4): -1.3808708
• Log P: -1.3802029
• Molar Refractivity: 60.0416 cm^3
• Polarizability: 25.515968 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%