2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid

C26H18F4O4S — CID 71712198

IUPAC2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H18F4O4S/c1-15-18(13-24(31)32)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)35(33,34)23-5-3-2-4-22(23)26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyYLDPBRAZGDKZAM-UHFFFAOYSA-N
MW502.49 g/mol
LogP6.43
Rot. Bonds5

About 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid

2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid (PubChem CID 71712198) has the molecular formula C26H18F4O4S and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
PubChem CID71712198
Molecular FormulaC26H18F4O4S
Molecular Weight502.49 g/mol
Exact Mass502.09
IUPAC Name2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H18F4O4S/c1-15-18(13-24(31)32)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)35(33,34)23-5-3-2-4-22(23)26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyYLDPBRAZGDKZAM-UHFFFAOYSA-N
XLogP6.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid (CID 71712198) is 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The InChIKey is YLDPBRAZGDKZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O4S/c1-15-18(13-24(31)32)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)35(33,34)23-5-3-2-4-22(23)26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32).
What are the key properties of 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid has a molecular weight of 502.49 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71712198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).