2-(adamantan-1-yl)ethane-1-sulfonamide

• ChemBase ID: 64004
• Molecular Formular: C12H21NO2S
• Molecular Mass: 243.36564
• Monoisotopic Mass: 243.12929992
• SMILES: C12CC3(CC(CC(C1)C3)C2)CCS(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H21NO2S/c13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H2,13,14,15)
• InChIKey: QFLOGJHFNSMGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)ethane-1-sulfonamide
• IUPAC Traditional name: 2-(adamantan-1-yl)ethanesulfonamide
• Synonyms: 1-Adamantaneethylsulfonamide

Database IDs

• CAS Number: 1283719-69-6
• MDL Number: MFCD18800651
• PubChem SID: 162029743
• PubChem CID: 66521721

CALCULATED PROPERTIES

• Acid pKa: 11.137248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3314896
• LogD (pH = 7.4): 1.3314201
• Log P: 1.3314905
• Molar Refractivity: 63.1302 cm^3
• Polarizability: 25.968699 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%