Home > Compound List > Compound details
90084-62-1 molecular structure
click picture or here to close

2-chloro-5-methanesulfonylbenzene-1-sulfonyl chloride

ChemBase ID: 255173
Molecular Formular: C7H6Cl2O4S2
Molecular Mass: 289.15614
Monoisotopic Mass: 287.90845603
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1Cl)Cl
Canonical SMILES:
Clc1ccc(cc1S(=O)(=O)Cl)S(=O)(=O)C
InChI:
InChI=1S/C7H6Cl2O4S2/c1-14(10,11)5-2-3-6(8)7(4-5)15(9,12)13/h2-4H,1H3
InChIKey:
ZHCBIWRMYWDSNE-UHFFFAOYSA-N

Cite this record

CBID:255173 http://www.chembase.cn/molecule-255173.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-methanesulfonylbenzene-1-sulfonyl chloride
IUPAC Traditional name
2-chloro-5-methanesulfonylbenzenesulfonyl chloride
Synonyms
2-chloro-5-(methylsulfonyl)benzenesulfonyl chloride
CAS Number
90084-62-1
MDL Number
MFCD08445060
PubChem SID
164311083
PubChem CID
16228482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-31349 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.672817  H Acceptors
H Donor LogD (pH = 5.5) 1.3639021 
LogD (pH = 7.4) 1.3639021  Log P 1.3639021 
Molar Refractivity 59.0606 cm3 Polarizability 24.507809 Å3
Polar Surface Area 68.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
141 - 143°C expand Show data source
Hydrophobicity(logP)
-0.632 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