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

C20H19FO3S — CID 67837996

IUPAC2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid
SMILESCS(=O)c1ccc(C=C2c3ccccc3C(CC(=O)O)C2(C)F)cc1
InChIInChI=1S/C20H19FO3S/c1-20(21)17(11-13-7-9-14(10-8-13)25(2)24)15-5-3-4-6-16(15)18(20)12-19(22)23/h3-11,18H,12H2,1-2H3,(H,22,23)
InChIKeyPDSITOHRVORIQC-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.26
Rot. Bonds4

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

2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid (PubChem CID 67837996) has the molecular formula C20H19FO3S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid
PubChem CID67837996
Molecular FormulaC20H19FO3S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid
SMILESCS(=O)c1ccc(C=C2c3ccccc3C(CC(=O)O)C2(C)F)cc1
InChIInChI=1S/C20H19FO3S/c1-20(21)17(11-13-7-9-14(10-8-13)25(2)24)15-5-3-4-6-16(15)18(20)12-19(22)23/h3-11,18H,12H2,1-2H3,(H,22,23)
InChIKeyPDSITOHRVORIQC-UHFFFAOYSA-N
XLogP4.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid (CID 67837996) is 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid is CS(=O)c1ccc(C=C2c3ccccc3C(CC(=O)O)C2(C)F)cc1.
What is the InChIKey of 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid?
The InChIKey is PDSITOHRVORIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO3S/c1-20(21)17(11-13-7-9-14(10-8-13)25(2)24)15-5-3-4-6-16(15)18(20)12-19(22)23/h3-11,18H,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid?
2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid has a molecular weight of 358.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67837996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).