2-nitroethane-1-sulfonyl chloride

• ChemBase ID: 283495
• Molecular Formular: C2H4ClNO4S
• Molecular Mass: 173.57546
• Monoisotopic Mass: 172.95495629
• SMILES: S(=O)(=O)(CC[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)CCS(=O)(=O)Cl
• InChI: InChI=1S/C2H4ClNO4S/c3-9(7,8)2-1-4(5)6/h1-2H2
• InChIKey: FEKOETYNDSDXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-nitroethanesulfonyl chloride
• Synonyms: 2-nitroethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200351
• PubChem SID: 180669026
• PubChem CID: 22946839

CALCULATED PROPERTIES

• Acid pKa: 6.773384
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21729824
• LogD (pH = 7.4): -0.91139793
• Log P: -0.19477834
• Molar Refractivity: 30.8456 cm^3
• Polarizability: 12.833304 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.435

Product Information

• Purity: 95%