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4545-20-4 molecular structure
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N'-(diphenylmethylidene)-4-methylbenzene-1-sulfonohydrazide

ChemBase ID: 139174
Molecular Formular: C20H18N2O2S
Molecular Mass: 350.43412
Monoisotopic Mass: 350.10889883
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)N/N=C(/c1ccccc1)\c1ccccc1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)N/N=C(/c1ccccc1)\c1ccccc1
InChI:
InChI=1S/C20H18N2O2S/c1-16-12-14-19(15-13-16)25(23,24)22-21-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,1H3
InChIKey:
AVWHDUALELPLAI-UHFFFAOYSA-N

Cite this record

CBID:139174 http://www.chembase.cn/molecule-139174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-(diphenylmethylidene)-4-methylbenzene-1-sulfonohydrazide
IUPAC Traditional name
N'-(diphenylmethylidene)-4-methylbenzenesulfonohydrazide
Synonyms
Toluene-4-sulfonic acid benzhydrylidenehydrazone
Benzophenone tosylhydrazone
Benzophenone tosylhydrazone
p-Toluenesulfonic acid benzhydrylidenehydrazide
Benzophenone p-toluenesulfonylhydrazone
二苯甲酮甲苯磺酰腙
二苯甲酮对家苯磺酰腙
CAS Number
4545-20-4
MDL Number
MFCD00381345
PubChem SID
162233422
24880324
PubChem CID
274531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 274531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.816205  H Acceptors
H Donor LogD (pH = 5.5) 4.9789424 
LogD (pH = 7.4) 4.9904084  Log P 4.9787974 
Molar Refractivity 100.3477 cm3 Polarizability 39.09809 Å3
Polar Surface Area 58.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-182 °C(lit.) expand Show data source
178-182°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(C6H5)2C=NNHSO2C6H4CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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