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655254-61-8 molecular structure
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1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene

ChemBase ID: 66395
Molecular Formular: C15H12BrNO2S
Molecular Mass: 350.23028
Monoisotopic Mass: 348.97721163
SMILES and InChIs

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

Cite this record

CBID:66395 http://www.chembase.cn/molecule-66395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
1-[(4-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
IUPAC Traditional name
1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
1-[(4-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
Synonyms
Alpha-Tosyl-(4-bromobenzyl) isocyanide
4-Bromo-1-[isocyano(toluene-4-sulphonyl)]methylbenzene
(4-Bromophenyl)(isocyano)methyl 4-methylphenyl sulphone
a-Tosyl-(4-bromobenzyl) isocyanide
4-BROMO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE
CAS Number
655254-61-8
MDL Number
MFCD04114782
PubChem SID
162032133
PubChem CID
2771757

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.843757  H Acceptors
H Donor LogD (pH = 5.5) 2.243819 
LogD (pH = 7.4) 2.2438176  Log P 2.243819 
Molar Refractivity 91.4628 cm3 Polarizability 32.57063 Å3
Polar Surface Area 38.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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