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MFCD06245412 molecular structure
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methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate

ChemBase ID: 73512
Molecular Formular: C17H15NO4S
Molecular Mass: 329.3703
Monoisotopic Mass: 329.07217897
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)C(c1cccc(c1)C(=O)OC)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)C(=O)OC
InChI:
InChI=1S/C17H15NO4S/c1-12-7-9-15(10-8-12)23(20,21)16(18-2)13-5-4-6-14(11-13)17(19)22-3/h4-11,16H,1,3H3
InChIKey:
JIZSHSHFWZWRJN-UHFFFAOYSA-N

Cite this record

CBID:73512 http://www.chembase.cn/molecule-73512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate
IUPAC Traditional name
methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate
Synonyms
[3-(Methoxycarbonyl)phenyl](isocyano)methyl 4-methylphenyl sulphone
Methyl 3-[isocyano(toluene-4-sulphonyl)methyl]benzoate
MDL Number
MFCD06245412
PubChem SID
162038431
PubChem CID
2771724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01610 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.500084  H Acceptors
H Donor LogD (pH = 5.5) 1.478543 
LogD (pH = 7.4) 1.478509  Log P 1.4785434 
Molar Refractivity 95.8653 cm3 Polarizability 34.250816 Å3
Polar Surface Area 64.8 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

INTERNET

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