2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid

C20H19FO4S — CID 57020470

IUPAC2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid
SMILESCS(=O)(=O)C1(C=CC2=C(CC(=O)O)c3cc(F)ccc3C2)C=CC=CC1
InChIInChI=1S/C20H19FO4S/c1-26(24,25)20(8-3-2-4-9-20)10-7-15-11-14-5-6-16(21)12-17(14)18(15)13-19(22)23/h2-8,10,12H,9,11,13H2,1H3,(H,22,23)
InChIKeyCAEUAZJSIGENTI-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.47
Rot. Bonds5

About 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid

2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid (PubChem CID 57020470) has the molecular formula C20H19FO4S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid
PubChem CID57020470
Molecular FormulaC20H19FO4S
Molecular Weight374.43 g/mol
Exact Mass374.10
IUPAC Name2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid
SMILESCS(=O)(=O)C1(C=CC2=C(CC(=O)O)c3cc(F)ccc3C2)C=CC=CC1
InChIInChI=1S/C20H19FO4S/c1-26(24,25)20(8-3-2-4-9-20)10-7-15-11-14-5-6-16(21)12-17(14)18(15)13-19(22)23/h2-8,10,12H,9,11,13H2,1H3,(H,22,23)
InChIKeyCAEUAZJSIGENTI-UHFFFAOYSA-N
XLogP3.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid (CID 57020470) is 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid is CS(=O)(=O)C1(C=CC2=C(CC(=O)O)c3cc(F)ccc3C2)C=CC=CC1.
What is the InChIKey of 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid?
The InChIKey is CAEUAZJSIGENTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4S/c1-26(24,25)20(8-3-2-4-9-20)10-7-15-11-14-5-6-16(21)12-17(14)18(15)13-19(22)23/h2-8,10,12H,9,11,13H2,1H3,(H,22,23).
What are the key properties of 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid?
2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid has a molecular weight of 374.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid is sourced from PubChem (CID 57020470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).