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655256-70-5 molecular structure
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1-bromo-3-[isocyano(4-methylbenzenesulfonyl)methyl]benzene

ChemBase ID: 811938
Molecular Formular: C15H12BrNO2S
Molecular Mass: 350.23028
Monoisotopic Mass: 348.97721163
SMILES and InChIs

SMILES:
c1(cc(ccc1)Br)C(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)Br
InChI:
InChI=1S/C15H12BrNO2S/c1-11-6-8-14(9-7-11)20(18,19)15(17-2)12-4-3-5-13(16)10-12/h3-10,15H,1H3
InChIKey:
DVWQTDDROHVAFJ-UHFFFAOYSA-N

Cite this record

CBID:811938 http://www.chembase.cn/molecule-811938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
IUPAC Traditional name
1-bromo-3-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
Synonyms
3-BROMO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE
CAS Number
655256-70-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31592 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31592 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.546183  H Acceptors
H Donor LogD (pH = 5.5) 2.243819 
LogD (pH = 7.4) 2.243816  Log P 2.243819 
Molar Refractivity 91.4628 cm3 Polarizability 32.57066 Å3
Polar Surface Area 38.5 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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