N,N-dimethyl-2-nitrothiophene-3-sulfonamide

• ChemBase ID: 237970
• Molecular Formular: C6H8N2O4S2
• Molecular Mass: 236.26872
• Monoisotopic Mass: 235.99254875
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])scc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccsc1[N+](=O)[O-])C
• InChI: InChI=1S/C6H8N2O4S2/c1-7(2)14(11,12)5-3-4-13-6(5)8(9)10/h3-4H,1-2H3
• InChIKey: PVUOJOXKIWNLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-nitrothiophene-3-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-nitrothiophene-3-sulfonamide
• Synonyms: N,N-dimethyl-2-nitrothiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD22391952
• PubChem SID: 164293880
• PubChem CID: 71756052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91305083
• LogD (pH = 7.4): 0.91305083
• Log P: 0.91305083
• Molar Refractivity: 51.5997 cm^3
• Polarizability: 20.13169 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%