Home > Compound List > Compound details
116035-58-6 molecular structure
click picture or here to close

3-(4-bromobenzenesulfonamido)propanoic acid

ChemBase ID: 233586
Molecular Formular: C9H10BrNO4S
Molecular Mass: 308.149
Monoisotopic Mass: 306.95139081
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)Br)NCCC(=O)O
Canonical SMILES:
OC(=O)CCNS(=O)(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C9H10BrNO4S/c10-7-1-3-8(4-2-7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKey:
CAZJUADETXHVJK-UHFFFAOYSA-N

Cite this record

CBID:233586 http://www.chembase.cn/molecule-233586.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromobenzenesulfonamido)propanoic acid
IUPAC Traditional name
3-(4-bromobenzenesulfonamido)propanoic acid
Synonyms
3-{[(4-bromophenyl)sulfonyl]amino}propanoic acid
CAS Number
116035-58-6
MDL Number
MFCD00448265
PubChem SID
164289496
PubChem CID
773446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08410 external link Add to cart Please log in.
Data Source Data ID
PubChem 773446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7999232  H Acceptors
H Donor LogD (pH = 5.5) -1.3542832 
LogD (pH = 7.4) -2.2096384  Log P 1.2867013 
Molar Refractivity 61.5194 cm3 Polarizability 24.724018 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
161 - 163°C expand Show data source
Hydrophobicity(logP)
1.932 expand Show data source
Purity
95% 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