1-methyl-4-nitro-2-(propane-1-sulfonyl)benzene

• ChemBase ID: 285543
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C10H13NO4S/c1-3-6-16(14,15)10-7-9(11(12)13)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3
• InChIKey: IAEKJJRSLHZVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-2-(propane-1-sulfonyl)benzene
• IUPAC Traditional name: 1-methyl-4-nitro-2-(propane-1-sulfonyl)benzene
• Synonyms: 1-methyl-4-nitro-2-(propane-1-sulfonyl)benzene

Database IDs

• MDL Number: MFCD21602546
• PubChem SID: 180671074
• PubChem CID: 73994701

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2984796
• LogD (pH = 7.4): 2.2984796
• Log P: 2.2984796
• Molar Refractivity: 61.6171 cm^3
• Polarizability: 23.683117 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%