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

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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).