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342405-28-1 molecular structure
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1-(benzenesulfonyl)-1H-indole-2-carbonyl chloride

ChemBase ID: 80515
Molecular Formular: C15H10ClNO3S
Molecular Mass: 319.7628
Monoisotopic Mass: 319.00699187
SMILES and InChIs

SMILES:
n1(c(cc2c1cccc2)C(=O)Cl)S(=O)(=O)c1ccccc1
Canonical SMILES:
ClC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
InChI:
InChI=1S/C15H10ClNO3S/c16-15(18)14-10-11-6-4-5-9-13(11)17(14)21(19,20)12-7-2-1-3-8-12/h1-10H
InChIKey:
MDDUSWMIZCDHNC-UHFFFAOYSA-N

Cite this record

CBID:80515 http://www.chembase.cn/molecule-80515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-1H-indole-2-carbonyl chloride
IUPAC Traditional name
1-(benzenesulfonyl)indole-2-carbonyl chloride
Synonyms
1-(Phenylsulphonyl)-1H-indole-2-carbonyl chloride
CAS Number
342405-28-1
MDL Number
MFCD03086090
PubChem SID
162067635
PubChem CID
2776221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2776221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1122956  LogD (pH = 7.4) 3.1122956 
Log P 3.1122956  Molar Refractivity 81.157 cm3
Polarizability 33.00677 Å3 Polar Surface Area 56.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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