2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

C20H17FO3S — CID 154218934

IUPAC2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(C(F)C(=O)O)c2ccccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H17FO3S/c1-12-17(11-13-7-9-14(10-8-13)25(2)24)15-5-3-4-6-16(15)18(12)19(21)20(22)23/h3-11,19H,1-2H3,(H,22,23)
InChIKeyWQRYMXKJHQGREU-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.17
Rot. Bonds4

About 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 154218934) has the molecular formula C20H17FO3S and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID154218934
Molecular FormulaC20H17FO3S
Molecular Weight356.42 g/mol
Exact Mass356.09
IUPAC Name2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(C(F)C(=O)O)c2ccccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H17FO3S/c1-12-17(11-13-7-9-14(10-8-13)25(2)24)15-5-3-4-6-16(15)18(12)19(21)20(22)23/h3-11,19H,1-2H3,(H,22,23)
InChIKeyWQRYMXKJHQGREU-UHFFFAOYSA-N
XLogP4.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 172820602
(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid
CID 91458390
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 54424091
CID 174051324
CID 174051324
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid
CID 122589271
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride
CID 173461765
benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
CID 70150631

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (CID 154218934) is 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(C(F)C(=O)O)c2ccccc2C1=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is WQRYMXKJHQGREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO3S/c1-12-17(11-13-7-9-14(10-8-13)25(2)24)15-5-3-4-6-16(15)18(12)19(21)20(22)23/h3-11,19H,1-2H3,(H,22,23).
What are the key properties of 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 154218934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).