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

C26H18F4O5S — CID 71712137

IUPAC2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H18F4O5S/c1-15-18(13-24(31)32)12-17-2-5-19(27)14-23(17)25(15)16-3-8-21(9-4-16)36(33,34)22-10-6-20(7-11-22)35-26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyPVPDFCJOADSPQC-UHFFFAOYSA-N
MW518.48 g/mol
LogP6.31
Rot. Bonds6

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

2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid (PubChem CID 71712137) has the molecular formula C26H18F4O5S and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
PubChem CID71712137
Molecular FormulaC26H18F4O5S
Molecular Weight518.48 g/mol
Exact Mass518.08
IUPAC Name2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H18F4O5S/c1-15-18(13-24(31)32)12-17-2-5-19(27)14-23(17)25(15)16-3-8-21(9-4-16)36(33,34)22-10-6-20(7-11-22)35-26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyPVPDFCJOADSPQC-UHFFFAOYSA-N
XLogP6.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{6-Fluoro-3-methyl-4-[4-(2-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712138
(2R)-3-(4-phenoxyphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390590
{6-Chloro-3-methyl-4-[4-(4-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711326
{6-Chloro-3-methyl-4-[4-(2-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712199
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 21583028
(2'-Benzenesulfinylmethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 45280348
2-[3-[2-(Benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280352
[4-(4-Ethanesulfonyl-phenoxy)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 46203581
2-[4-(4-Ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582
2-[6-Fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 46203584
2-[4-(4-Ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203585

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid (CID 71712137) is 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The InChIKey is PVPDFCJOADSPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O5S/c1-15-18(13-24(31)32)12-17-2-5-19(27)14-23(17)25(15)16-3-8-21(9-4-16)36(33,34)22-10-6-20(7-11-22)35-26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32).
What are the key properties of 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid has a molecular weight of 518.48 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71712137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).