5-nitro-1H-indole-3-sulfonyl chloride

• ChemBase ID: 274285
• Molecular Formular: C8H5ClN2O4S
• Molecular Mass: 260.6543
• Monoisotopic Mass: 259.96585533
• SMILES: c1(S(=O)(=O)Cl)c2cc([N+](=O)[O-])ccc2[nH]c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(c[nH]2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClN2O4S/c9-16(14,15)8-4-10-7-2-1-5(11(12)13)3-6(7)8/h1-4,10H
• InChIKey: VGKGKKNGEOHQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indole-3-sulfonyl chloride
• IUPAC Traditional name: 5-nitro-1H-indole-3-sulfonyl chloride
• Synonyms: 5-nitro-1H-indole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD00451764
• PubChem SID: 164330195
• PubChem CID: 14736086

CALCULATED PROPERTIES

• Acid pKa: 9.389307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9582411
• LogD (pH = 7.4): 1.9540321
• Log P: 1.958295
• Molar Refractivity: 58.6634 cm^3
• Polarizability: 23.552744 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.263

Product Information

• Purity: 95%