ethyl N-(3-nitrobenzenesulfonyl)carbamate

• ChemBase ID: 259717
• Molecular Formular: C9H10N2O6S
• Molecular Mass: 274.2505
• Monoisotopic Mass: 274.02595705
• SMILES: S(=O)(=O)(NC(=O)OCC)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CCOC(=O)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O6S/c1-2-17-9(12)10-18(15,16)8-5-3-4-7(6-8)11(13)14/h3-6H,2H2,1H3,(H,10,12)
• InChIKey: SLZGNLCNDUCQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(3-nitrobenzenesulfonyl)carbamate
• IUPAC Traditional name: ethyl N-(3-nitrobenzenesulfonyl)carbamate
• Synonyms: ethyl N-[(3-nitrobenzene)sulfonyl]carbamate

Database IDs

• MDL Number: MFCD00446714
• PubChem SID: 164315627
• PubChem CID: 31535

CALCULATED PROPERTIES

• Acid pKa: 2.93644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5501195
• LogD (pH = 7.4): 0.5411397
• Log P: 1.4839681
• Molar Refractivity: 61.4787 cm^3
• Polarizability: 24.00779 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%