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MFCD05864798 molecular structure
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4-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2-dimethoxybenzene

ChemBase ID: 73480
Molecular Formular: C17H17NO4S
Molecular Mass: 331.38618
Monoisotopic Mass: 331.08782903
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)C(c1cc(c(cc1)OC)OC)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(c(c1)OC)OC
InChI:
InChI=1S/C17H17NO4S/c1-12-5-8-14(9-6-12)23(19,20)17(18-2)13-7-10-15(21-3)16(11-13)22-4/h5-11,17H,1,3-4H3
InChIKey:
BBHGJASHMFZDSX-UHFFFAOYSA-N

Cite this record

CBID:73480 http://www.chembase.cn/molecule-73480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2-dimethoxybenzene
IUPAC Traditional name
4-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2-dimethoxybenzene
Synonyms
1-(3,4-Dimethoxyphenyl)-1-tosylmethyl isocyanide
(3,4-Dimethoxyphenyl)(isocyano)methyl 4-methylphenyl sulphone
MDL Number
MFCD05864798
PubChem SID
162038399
PubChem CID
2771705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01581 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.726773  H Acceptors
H Donor LogD (pH = 5.5) 1.1597239 
LogD (pH = 7.4) 1.1597238  Log P 1.1597239 
Molar Refractivity 96.7664 cm3 Polarizability 34.86529 Å3
Polar Surface Area 56.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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