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86030-08-2 molecular structure
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1-(benzenesulfonyl)-4-chloro-2-nitrobenzene

ChemBase ID: 53841
Molecular Formular: C12H8ClNO4S
Molecular Mass: 297.71422
Monoisotopic Mass: 296.98625642
SMILES and InChIs

SMILES:
c1(ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1)Cl
Canonical SMILES:
Clc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H
InChIKey:
VZDUQPHKUBZMLW-UHFFFAOYSA-N

Cite this record

CBID:53841 http://www.chembase.cn/molecule-53841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-4-chloro-2-nitrobenzene
IUPAC Traditional name
1-(benzenesulfonyl)-4-chloro-2-nitrobenzene
Synonyms
1-Benzenesulfonyl-4-chloro-2-nitro-benzene
4-Chloro-2-nitrodiphenyl sulphone
4-Chloro-2-nitro-1-(phenylsulphonyl)benzene
4-chloro-2-nitro-1-(phenylsulfonyl)benzene
CAS Number
86030-08-2
MDL Number
MFCD00052250
PubChem SID
162058604
PubChem CID
291461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 291461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4721093  LogD (pH = 7.4) 3.4721093 
Log P 3.4721093  Molar Refractivity 71.7197 cm3
Polarizability 28.202957 Å3 Polar Surface Area 79.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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