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4808-69-9 molecular structure
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6-methylpyridine-3-sulfonic acid

ChemBase ID: 67232
Molecular Formular: C6H7NO3S
Molecular Mass: 173.18968
Monoisotopic Mass: 173.01466409
SMILES and InChIs

SMILES:
c1c(ccc(n1)C)S(=O)(=O)O
Canonical SMILES:
Cc1ccc(cn1)S(=O)(=O)O
InChI:
InChI=1S/C6H7NO3S/c1-5-2-3-6(4-7-5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
InChIKey:
QFPGRDDFLCHSMR-UHFFFAOYSA-N

Cite this record

CBID:67232 http://www.chembase.cn/molecule-67232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyridine-3-sulfonic acid
IUPAC Traditional name
6-methylpyridine-3-sulfonic acid
Synonyms
6-Methylpyridine-3-sulfonic acid
CAS Number
4808-69-9
MDL Number
MFCD01646153
PubChem SID
162032968
PubChem CID
271587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 271587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.1690035  H Acceptors
H Donor LogD (pH = 5.5) -2.333847 
LogD (pH = 7.4) -2.3089032  Log P -2.5592725 
Molar Refractivity 39.1151 cm3 Polarizability 15.870393 Å3
Polar Surface Area 67.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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