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MFCD06245442 molecular structure
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1-[isocyano(4-methylbenzenesulfonyl)methyl]-4-phenylbenzene

ChemBase ID: 73593
Molecular Formular: C21H17NO2S
Molecular Mass: 347.43018
Monoisotopic Mass: 347.09799979
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)C(c1ccc(cc1)c1ccccc1)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C21H17NO2S/c1-16-8-14-20(15-9-16)25(23,24)21(22-2)19-12-10-18(11-13-19)17-6-4-3-5-7-17/h3-15,21H,1H3
InChIKey:
XIXROCKJSIJOQD-UHFFFAOYSA-N

Cite this record

CBID:73593 http://www.chembase.cn/molecule-73593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[isocyano(4-methylbenzenesulfonyl)methyl]-4-phenylbenzene
IUPAC Traditional name
1-[isocyano(4-methylbenzenesulfonyl)methyl]-4-phenylbenzene
Synonyms
4-[Isocyano(toluene-4-sulphonyl)methyl]biphenyl
MDL Number
MFCD06245442
PubChem SID
162038512
PubChem CID
2771761

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 2771761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.990827  H Acceptors
H Donor LogD (pH = 5.5) 3.1222918 
LogD (pH = 7.4) 3.1222906  Log P 3.1222918 
Molar Refractivity 108.9762 cm3 Polarizability 40.826893 Å3
Polar Surface Area 38.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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