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21639-41-8 molecular structure
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2-formylbenzene-1-sulfonyl chloride

ChemBase ID: 266486
Molecular Formular: C7H5ClO3S
Molecular Mass: 204.6308
Monoisotopic Mass: 203.9647927
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(C=O)cccc1)Cl
Canonical SMILES:
O=Cc1ccccc1S(=O)(=O)Cl
InChI:
InChI=1S/C7H5ClO3S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-5H
InChIKey:
GSUMVXPZWCITFC-UHFFFAOYSA-N

Cite this record

CBID:266486 http://www.chembase.cn/molecule-266486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-formylbenzene-1-sulfonyl chloride
IUPAC Traditional name
2-formylbenzenesulfonyl chloride
Synonyms
2-formylbenzene-1-sulfonyl chloride
CAS Number
21639-41-8
MDL Number
MFCD10697733
PubChem SID
164322396
PubChem CID
30723

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 30723 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6320512  LogD (pH = 7.4) 1.6320512 
Log P 1.6320512  Molar Refractivity 46.8362 cm3
Polarizability 18.35623 Å3 Polar Surface Area 51.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
33 - 35°C expand Show data source
Hydrophobicity(logP)
-0.477 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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