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5439-85-0 molecular structure
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sodium 8-chloronaphthalene-1-sulfonate

ChemBase ID: 79300
Molecular Formular: C10H6ClNaO3S
Molecular Mass: 264.66061
Monoisotopic Mass: 263.96238701
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cccc2cccc(c12)Cl)[O-].[Na+]
Canonical SMILES:
Clc1cccc2c1c(ccc2)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C10H7ClO3S.Na/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;/h1-6H,(H,12,13,14);/q;+1/p-1
InChIKey:
NTOJSIQQSYDLML-UHFFFAOYSA-M

Cite this record

CBID:79300 http://www.chembase.cn/molecule-79300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 8-chloronaphthalene-1-sulfonate
IUPAC Traditional name
sodium 8-chloronaphthalene-1-sulfonate
Synonyms
sodium 8-chloronaphthalene-1-sulphonate
CAS Number
5439-85-0
MDL Number
MFCD00067860
PubChem SID
162044063
PubChem CID
23667431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 23667431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.2937648  H Acceptors
H Donor LogD (pH = 5.5) 0.37127683 
LogD (pH = 7.4) 0.3712752  Log P 2.747674 
Molar Refractivity 56.8138 cm3 Polarizability 24.19959 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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