[(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate

• ChemBase ID: 285612
• Molecular Formular: C20H24N2O7S
• Molecular Mass: 436.47876
• Monoisotopic Mass: 436.13042212
• SMILES: c1(c(S(=O)(=O)C)ccc(c1)C(=O)OCC(=O)NC12CC3CC(C1)CC(C2)C3)[N+](=O)[O-]
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23)
• InChIKey: BTXTVUJWNPMQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
• IUPAC Traditional name: [(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
• Synonyms: [(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate

Database IDs

• MDL Number: MFCD04637528
• PubChem SID: 180671143
• PubChem CID: 5184800

CALCULATED PROPERTIES

• Acid pKa: 13.057152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7431387
• LogD (pH = 7.4): 1.7431378
• Log P: 1.7431387
• Molar Refractivity: 107.8319 cm^3
• Polarizability: 42.032707 Å^3
• Polar Surface Area: 135.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%