4-(2-aminoethyl)benzene-1-sulfonyl fluoride

• ChemBase ID: 4998
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: c1cc(S(=O)(=O)F)ccc1CCN
• Canonical SMILES: NCCc1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
• InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)benzene-1-sulfonyl fluoride
• IUPAC Traditional name: aebsf
• Synonyms: 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE; Pefabloc SC; AEBSF

Database IDs

• CAS Number: 34284-75-8
• PubChem SID: 99443818; 160968430
• PubChem CID: 1701
• CHEMBL: 1096339
• Chemspider ID: 1638
• DrugBank ID: DB07347
• MeSH Name: AEBSF
• Wikipedia Title: AEBSF

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9151559
• LogD (pH = 7.4): -0.80925053
• Log P: 1.0463892
• Molar Refractivity: 48.8456 cm^3
• Polarizability: 19.36221 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.42
• LOG S: -2.72
• Solubility (Water): 3.85e-01 g/l

DETAILS

DrugBank - DB07347

Drug information: experimental