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885950-93-6 molecular structure
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3-(4-methylphenyl)benzene-1-sulfonyl chloride

ChemBase ID: 76139
Molecular Formular: C13H11ClO2S
Molecular Mass: 266.74324
Monoisotopic Mass: 266.01682827
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(ccc1)c1ccc(cc1)C)Cl
Canonical SMILES:
Cc1ccc(cc1)c1cccc(c1)S(=O)(=O)Cl
InChI:
InChI=1S/C13H11ClO2S/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)17(14,15)16/h2-9H,1H3
InChIKey:
JGYKVRFGHDJJJZ-UHFFFAOYSA-N

Cite this record

CBID:76139 http://www.chembase.cn/molecule-76139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
3-(4-methylphenyl)benzenesulfonyl chloride
Synonyms
3-(Chlorosulphonyl)-4'-methylbiphenyl
4-[3-(Chlorosulphonyl)phenyl]toluene
4'-Methyl-[1,1'-biphenyl]-3-sulphonyl chloride
CAS Number
885950-93-6
MDL Number
MFCD01631886
PubChem SID
162041054
PubChem CID
4524173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR12588 external link Add to cart Please log in.
Data Source Data ID
PubChem 4524173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0801954  LogD (pH = 7.4) 4.0801954 
Log P 4.0801954  Molar Refractivity 70.4296 cm3
Polarizability 29.044657 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/Irritant/Moisture 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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