3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 57638
• Molecular Formular: C10H9ClN2O5S
• Molecular Mass: 304.70686
• Monoisotopic Mass: 303.99207008
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1C(=O)CCC1)S(=O)(=O)Cl
• Canonical SMILES: O=C1CCCN1c1ccc(cc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2
• InChIKey: PRVWEOHSVNSRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
• Synonyms: 3-Nitro-4-(2-oxopyrrolidin-1-yl)-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD00432157
• PubChem SID: 162062401
• PubChem CID: 3102041

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1883124
• LogD (pH = 7.4): 1.1883124
• Log P: 1.1883124
• Molar Refractivity: 68.4511 cm^3
• Polarizability: 26.32614 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false