2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid

C20H19FO3S — CID 59022160

IUPAC2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)C2C=C(F)C=CC2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C20H19FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10,16,19H,11H2,1-2H3,(H,22,23)/b17-9-
InChIKeyYYSCNISNNAWMFO-MFOYZWKCSA-N
MW358.43 g/mol
LogP4.27
Rot. Bonds4

About 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid

2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid (PubChem CID 59022160) has the molecular formula C20H19FO3S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid
PubChem CID59022160
Molecular FormulaC20H19FO3S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)C2C=C(F)C=CC2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C20H19FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10,16,19H,11H2,1-2H3,(H,22,23)/b17-9-
InChIKeyYYSCNISNNAWMFO-MFOYZWKCSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid (CID 59022160) is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid is CC1=C(CC(=O)O)C2C=C(F)C=CC2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid?
The InChIKey is YYSCNISNNAWMFO-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H19FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10,16,19H,11H2,1-2H3,(H,22,23)/b17-9-.
What are the key properties of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid?
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid has a molecular weight of 358.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 59022160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).