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32004-67-4 molecular structure
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2-(5-fluoro-2-methyl-1-{[4-(methylsulfanyl)phenyl]methylidene}-1H-inden-3-yl)acetic acid

ChemBase ID: 99583
Molecular Formular: C20H17FO2S
Molecular Mass: 340.4111832
Monoisotopic Mass: 340.093329
SMILES and InChIs

SMILES:
OC(=O)CC1=C(/C(=C\c2ccc(cc2)SC)/c2c1cc(cc2)F)C
Canonical SMILES:
CSc1ccc(cc1)/C=C\1/c2ccc(cc2C(=C1C)CC(=O)O)F
InChI:
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKey:
LFWHFZJPXXOYNR-UHFFFAOYSA-N

Cite this record

CBID:99583 http://www.chembase.cn/molecule-99583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-fluoro-2-methyl-1-{[4-(methylsulfanyl)phenyl]methylidene}-1H-inden-3-yl)acetic acid
IUPAC Traditional name
(6-fluoro-2-methyl-3-{[4-(methylsulfanyl)phenyl]methylidene}inden-1-yl)acetic acid
Synonyms
3-Acetyl-5-fluoro-2-methyl-1-[4-(methylsulphanyl)benzylidene]-1H-indene
{5-Fluoro-2-methyl-1-[4-(methylthio)benzylidene]-1H-inden-3-yl}acetic acid
CAS Number
32004-67-4
PubChem SID
162085846
PubChem CID
6034911

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
PC7345 external link Add to cart Please log in.
Data Source Data ID
PubChem 6034911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1580195  H Acceptors
H Donor LogD (pH = 5.5) 3.4624636 
LogD (pH = 7.4) 1.7593806  Log P 4.820957 
Molar Refractivity 97.9561 cm3 Polarizability 36.855457 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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