2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid

C25H18F2O5S — CID 59326593

IUPAC2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18F2O5S/c1-15-17(13-24(28)29)12-16-2-3-19(27)14-23(16)25(15)32-20-6-10-22(11-7-20)33(30,31)21-8-4-18(26)5-9-21/h2-12,14H,13H2,1H3,(H,28,29)
InChIKeyWDMWZLZEPULTEK-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.68
Rot. Bonds6

About 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid

2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 59326593) has the molecular formula C25H18F2O5S and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID59326593
Molecular FormulaC25H18F2O5S
Molecular Weight468.48 g/mol
Exact Mass468.08
IUPAC Name2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18F2O5S/c1-15-17(13-24(28)29)12-16-2-3-19(27)14-23(16)25(15)32-20-6-10-22(11-7-20)33(30,31)21-8-4-18(26)5-9-21/h2-12,14H,13H2,1H3,(H,28,29)
InChIKeyWDMWZLZEPULTEK-UHFFFAOYSA-N
XLogP5.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid (CID 59326593) is 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is WDMWZLZEPULTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2O5S/c1-15-17(13-24(28)29)12-16-2-3-19(27)14-23(16)25(15)32-20-6-10-22(11-7-20)33(30,31)21-8-4-18(26)5-9-21/h2-12,14H,13H2,1H3,(H,28,29).
What are the key properties of 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid?
2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 468.48 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).