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515-74-2 molecular structure
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sodium 4-aminobenzene-1-sulfonate

ChemBase ID: 104657
Molecular Formular: C6H6NNaO3S
Molecular Mass: 195.17151
Monoisotopic Mass: 194.99660834
SMILES and InChIs

SMILES:
[Na+].Nc1ccc(cc1)S(=O)(=O)[O-]
Canonical SMILES:
Nc1ccc(cc1)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKey:
KSVSZLXDULFGDQ-UHFFFAOYSA-M

Cite this record

CBID:104657 http://www.chembase.cn/molecule-104657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-aminobenzene-1-sulfonate
IUPAC Traditional name
sodium 4-aminobenzenesulfonate
potassium 4-aminobenzenesulfonate
Synonyms
Sodium 4-aminobenzenesulfonate
4-Aminobenzenesulfonic acid
SULFANILIC ACID SODIUM SALT
CAS Number
515-74-2
6106-22-5
MDL Number
MFCD00064394
PubChem SID
162091958
PubChem CID
23664644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23664644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.3874066  H Acceptors
H Donor LogD (pH = 5.5) -1.914855 
LogD (pH = 7.4) -2.0491557  Log P 0.1031934 
Molar Refractivity 40.2592 cm3 Polarizability 16.027113 Å3
Polar Surface Area 83.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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