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1159977-37-3 molecular structure
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sulfo 2-(3-fluoro-4-phenylphenyl)propanoate

ChemBase ID: 169294
Molecular Formular: C15H13FO5S
Molecular Mass: 324.3241232
Monoisotopic Mass: 324.04677274
SMILES and InChIs

SMILES:
c1ccccc1c1c(cc(cc1)C(C(=O)OS(=O)(=O)O)C)F
Canonical SMILES:
O=C(C(c1ccc(c(c1)F)c1ccccc1)C)OS(=O)(=O)O
InChI:
InChI=1S/C15H13FO5S/c1-10(15(17)21-22(18,19)20)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20)
InChIKey:
MTGSLULZVAGEDI-UHFFFAOYSA-N

Cite this record

CBID:169294 http://www.chembase.cn/molecule-169294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sulfo 2-(3-fluoro-4-phenylphenyl)propanoate
IUPAC Traditional name
sulfo 2-(3-fluoro-4-phenylphenyl)propanoate
Synonyms
2-Fluoro-α-methyl-[1,1'-biphenyl]-4-acetic Acid Anhydride Sulfuric Acid
Flurbiprofen Sulfate
CAS Number
1159977-37-3
PubChem SID
162263426
PubChem CID
46781625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F598760 external link Add to cart
PubChem 46781625 external link
Data Source Data ID Price
TRC
F598760 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.10934  H Acceptors
H Donor LogD (pH = 5.5) 1.092198 
LogD (pH = 7.4) 1.0921956  Log P 3.4685943 
Molar Refractivity 77.5713 cm3 Polarizability 31.879404 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F598760 external link
A possible metabolite of Flurbiprofen (F598700).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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