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6655-77-2 molecular structure
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3-nitrobenzene-1-sulfonohydrazide hydrochloride

ChemBase ID: 230444
Molecular Formular: C6H8ClN3O4S
Molecular Mass: 253.66342
Monoisotopic Mass: 252.99240443
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)NN.Cl
Canonical SMILES:
NNS(=O)(=O)c1cccc(c1)[N+](=O)[O-].Cl
InChI:
InChI=1S/C6H7N3O4S.ClH/c7-8-14(12,13)6-3-1-2-5(4-6)9(10)11;/h1-4,8H,7H2;1H
InChIKey:
DFLNYLXLMMGTKS-UHFFFAOYSA-N

Cite this record

CBID:230444 http://www.chembase.cn/molecule-230444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitrobenzene-1-sulfonohydrazide hydrochloride
IUPAC Traditional name
3-nitrobenzenesulfonohydrazide hydrochloride
Synonyms
3-nitrobenzenesulfonohydrazide hydrochloride
CAS Number
6655-77-2
MDL Number
MFCD08447170
PubChem SID
164286354
PubChem CID
20847892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03571 external link Add to cart Please log in.
Data Source Data ID
PubChem 20847892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.484138  H Acceptors
H Donor LogD (pH = 5.5) 0.22305712 
LogD (pH = 7.4) 0.24725053  Log P 0.22278509 
Molar Refractivity 50.0247 cm3 Polarizability 19.073874 Å3
Polar Surface Area 118.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.146 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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