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68029-77-6 molecular structure
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2-hydroxy-5-methanesulfonylbenzoic acid

ChemBase ID: 814415
Molecular Formular: C8H8O5S
Molecular Mass: 216.21112
Monoisotopic Mass: 216.00924436
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)S(=O)(=O)C)O
Canonical SMILES:
OC(=O)c1cc(ccc1O)S(=O)(=O)C
InChI:
InChI=1S/C8H8O5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey:
QOSVPLTVKMHNQV-UHFFFAOYSA-N

Cite this record

CBID:814415 http://www.chembase.cn/molecule-814415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-methanesulfonylbenzoic acid
IUPAC Traditional name
2-hydroxy-5-methanesulfonylbenzoic acid
Synonyms
2-hydroxy-5-(methylsulfonyl)benzoic acid
CAS Number
68029-77-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36579 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36579 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4648592  H Acceptors
H Donor LogD (pH = 5.5) -2.0972648 
LogD (pH = 7.4) -2.6958563  Log P 0.81757194 
Molar Refractivity 49.2987 cm3 Polarizability 19.396366 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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