Home > Compound List > Compound details
911111-96-1 molecular structure
click picture or here to close

S-(3-bromophenyl)-2-hydroxyethane-1-sulfonamido

ChemBase ID: 87604
Molecular Formular: C8H10BrNO3S
Molecular Mass: 280.1389
Monoisotopic Mass: 278.95647619
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cccc(c1)Br)NCCO
Canonical SMILES:
OCCNS(=O)(=O)c1cccc(c1)Br
InChI:
InChI=1S/C8H10BrNO3S/c9-7-2-1-3-8(6-7)14(12,13)10-4-5-11/h1-3,6,10-11H,4-5H2
InChIKey:
QRDZBHKLJOEWGW-UHFFFAOYSA-N

Cite this record

CBID:87604 http://www.chembase.cn/molecule-87604.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
S-(3-bromophenyl)-2-hydroxyethane-1-sulfonamido
IUPAC Traditional name
S-(3-bromophenyl)-2-hydroxyethanesulfonamido
Synonyms
3-Bromo-N-(2-hydroxyethyl)benzenesulphonamide 96%
CAS Number
911111-96-1
MDL Number
MFCD08436008
PubChem SID
162074644
PubChem CID
25307187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR3236 external link Add to cart Please log in.
Data Source Data ID
PubChem 25307187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.510539  H Acceptors
H Donor LogD (pH = 5.5) 0.8815657 
LogD (pH = 7.4) 0.878633  Log P 0.88160324 
Molar Refractivity 57.0277 cm3 Polarizability 22.896523 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
67-69°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source

DETAILS

DETAILS

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