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36451-09-9 molecular structure
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4-hydroxy-3-(λ5,-diazynylidene)-3,4-dihydronaphthalene-1-sulfonyl chloride

ChemBase ID: 288450
Molecular Formular: C10H7ClN2O3S
Molecular Mass: 270.69218
Monoisotopic Mass: 269.98659077
SMILES and InChIs

SMILES:
O=S(=O)(C1=CC(=[N+]=[N-])C(O)c2c1cccc2)Cl
Canonical SMILES:
[N-]=[N+]=C1C=C(c2c(C1O)cccc2)S(=O)(=O)Cl
InChI:
InChI=1S/C10H7ClN2O3S/c11-17(15,16)9-5-8(13-12)10(14)7-4-2-1-3-6(7)9/h1-5,10,14H
InChIKey:
SFOSXCMICRJFFG-UHFFFAOYSA-N

Cite this record

CBID:288450 http://www.chembase.cn/molecule-288450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-3-(λ5,-diazynylidene)-3,4-dihydronaphthalene-1-sulfonyl chloride
4-hydroxy-3-(λ5-diazynylidene)-3,4-dihydronaphthalene-1-sulfonyl chloride
IUPAC Traditional name
4-hydroxy-3-(λ5,-diazynylidene)-4H-naphthalene-1-sulfonyl chloride
4-hydroxy-3-(λ5-diazynylidene)-4H-naphthalene-1-sulfonyl chloride
Synonyms
3-Diazo-4-hydroxy-3,4-dihydronaphthalene-1-sulfonyl chloride
CAS Number
36451-09-9
PubChem SID
180673981
PubChem CID
14388507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14388507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.985669  H Acceptors
H Donor LogD (pH = 5.5) -0.40040472 
LogD (pH = 7.4) -0.40292588  Log P -0.40037185 
Molar Refractivity 63.4187 cm3 Polarizability 24.860374 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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