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144174-50-5 molecular structure
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4-(adamantan-1-yl)benzene-1-sulfonyl chloride

ChemBase ID: 34788
Molecular Formular: C16H19ClO2S
Molecular Mass: 310.83886
Monoisotopic Mass: 310.07942853
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(C23CC4CC(C2)CC(C3)C4)cc1)Cl
Canonical SMILES:
ClS(=O)(=O)c1ccc(cc1)C12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C16H19ClO2S/c17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKey:
DHKZBSLGLBVFCO-UHFFFAOYSA-N

Cite this record

CBID:34788 http://www.chembase.cn/molecule-34788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(adamantan-1-yl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-(adamantan-1-yl)benzenesulfonyl chloride
Synonyms
4-(1-Adamantyl)benzenesulfonyl chloride
CAS Number
144174-50-5
MDL Number
MFCD01930219
PubChem SID
160998095
PubChem CID
2771136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2771136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.268191  LogD (pH = 7.4) 4.268191 
Log P 4.268191  Molar Refractivity 80.9603 cm3
Polarizability 32.500694 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166 - 168°C expand Show data source
Partition Coefficient
4.473 expand Show data source
Hydrophobicity(logP)
3.418 expand Show data source
Storage Warning
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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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