2-(N-methylthiophene-2-sulfonamido)ethane-1-sulfonyl fluoride

• ChemBase ID: 252106
• Molecular Formular: C7H10FNO4S3
• Molecular Mass: 287.3520032
• Monoisotopic Mass: 286.97559903
• SMILES: S(=O)(=O)(c1sccc1)N(CCS(=O)(=O)F)C
• Canonical SMILES: CN(S(=O)(=O)c1cccs1)CCS(=O)(=O)F
• InChI: InChI=1S/C7H10FNO4S3/c1-9(4-6-15(8,10)11)16(12,13)7-3-2-5-14-7/h2-3,5H,4,6H2,1H3
• InChIKey: SSBLUDMHEJFQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylthiophene-2-sulfonamido)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(N-methylthiophene-2-sulfonamido)ethanesulfonyl fluoride
• Synonyms: 2-[methyl(thien-2-ylsulfonyl)amino]ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07852056
• PubChem SID: 164308016
• PubChem CID: 16227098

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4711644
• LogD (pH = 7.4): 0.4711644
• Log P: 0.4711644
• Molar Refractivity: 57.898 cm^3
• Polarizability: 24.066689 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%