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54290-54-9 molecular structure
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benzyl N-[4-(chlorosulfonyl)phenyl]carbamate

ChemBase ID: 816251
Molecular Formular: C14H12ClNO4S
Molecular Mass: 325.76738
Monoisotopic Mass: 325.01755655
SMILES and InChIs

SMILES:
N(C(=O)OCc1ccccc1)c1ccc(cc1)S(=O)(=O)Cl
Canonical SMILES:
O=C(Nc1ccc(cc1)S(=O)(=O)Cl)OCc1ccccc1
InChI:
InChI=1S/C14H12ClNO4S/c15-21(18,19)13-8-6-12(7-9-13)16-14(17)20-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKey:
PGFIBVUEGHLHLC-UHFFFAOYSA-N

Cite this record

CBID:816251 http://www.chembase.cn/molecule-816251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[4-(chlorosulfonyl)phenyl]carbamate
IUPAC Traditional name
benzyl N-[4-(chlorosulfonyl)phenyl]carbamate
Synonyms
BENZYL [4-(CHLOROSULFONYL)PHENYL]CARBAMATE
CAS Number
54290-54-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40307 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40307 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.523114  H Acceptors
H Donor LogD (pH = 5.5) 3.5010235 
LogD (pH = 7.4) 3.5010204  Log P 3.5010235 
Molar Refractivity 81.3514 cm3 Polarizability 31.570679 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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