Home > Compound List > Compound details
34284-75-8 molecular structure
click picture or here to close

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

ChemBase ID: 4998
Molecular Formular: C8H10FNO2S
Molecular Mass: 203.2339032
Monoisotopic Mass: 203.04162779
SMILES and InChIs

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

Cite this record

CBID:4998 http://www.chembase.cn/molecule-4998.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminoethyl)benzene-1-sulfonyl fluoride
IUPAC Traditional name
aebsf
Synonyms
4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
Pefabloc SC
AEBSF
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -1.9151559  LogD (pH = 7.4) -0.80925053 
Log P 1.0463892  Molar Refractivity 48.8456 cm3
Polarizability 19.36221 Å3 Polar Surface Area 60.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.42  LOG S -2.72 
Solubility (Water) 3.85e-01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB07347 external link
Drug information: experimental

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle