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501697-62-7 molecular structure
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3-(4-chlorophenyl)benzene-1-sulfonyl chloride

ChemBase ID: 76135
Molecular Formular: C12H8Cl2O2S
Molecular Mass: 287.16172
Monoisotopic Mass: 285.96220586
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(ccc1)c1ccc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(cc1)c1cccc(c1)S(=O)(=O)Cl
InChI:
InChI=1S/C12H8Cl2O2S/c13-11-6-4-9(5-7-11)10-2-1-3-12(8-10)17(14,15)16/h1-8H
InChIKey:
YSBBMXATUMXJMU-UHFFFAOYSA-N

Cite this record

CBID:76135 http://www.chembase.cn/molecule-76135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
3-(4-chlorophenyl)benzenesulfonyl chloride
Synonyms
3-(4-Chlorophenyl)benzenesulphonyl chloride
4'-Chloro-3-(chlorosulphonyl)biphenyl
4'-Chloro-[1,1'-biphenyl]-3-sulphonyl chloride
CAS Number
501697-62-7
MDL Number
MFCD01631882
PubChem SID
162041050
PubChem CID
3502760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR12584 external link Add to cart Please log in.
Data Source Data ID
PubChem 3502760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.170819  LogD (pH = 7.4) 4.170819 
Log P 4.170819  Molar Refractivity 70.1932 cm3
Polarizability 29.149237 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive/Harmful/Moisture Sensitive/Light Sensitive/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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