Home > Compound List > Compound details
1215295-91-2 molecular structure
click picture or here to close

4-bromo-3-methoxybenzene-1-sulfonyl chloride

ChemBase ID: 284940
Molecular Formular: C7H6BrClO3S
Molecular Mass: 285.54274
Monoisotopic Mass: 283.89095473
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)Br)OC)Cl
Canonical SMILES:
COc1cc(ccc1Br)S(=O)(=O)Cl
InChI:
InChI=1S/C7H6BrClO3S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,1H3
InChIKey:
APCCBOUSWYTPJQ-UHFFFAOYSA-N

Cite this record

CBID:284940 http://www.chembase.cn/molecule-284940.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-methoxybenzene-1-sulfonyl chloride
IUPAC Traditional name
4-bromo-3-methoxybenzenesulfonyl chloride
Synonyms
4-bromo-3-methoxybenzenesulfonyl chloride
4-bromo-3-methoxybenzene-1-sulfonyl chloride
CAS Number
1215295-91-2
MDL Number
MFCD14702923
PubChem SID
180670471
PubChem CID
50876026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50876026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.53063  LogD (pH = 7.4) 2.53063 
Log P 2.53063  Molar Refractivity 54.3382 cm3
Polarizability 21.982714 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
65 - 67°C expand Show data source
Hydrophobicity(logP)
0.862 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