2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C25H17F3O4S — CID 71711193

IUPAC2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H17F3O4S/c1-14-17(12-23(29)30)11-16-5-8-18(26)13-20(16)24(14)15-6-9-19(10-7-15)33(31,32)25-21(27)3-2-4-22(25)28/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyUVUVZOZYRRYZCG-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.69
Rot. Bonds5

About 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711193) has the molecular formula C25H17F3O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711193
Molecular FormulaC25H17F3O4S
Molecular Weight470.47 g/mol
Exact Mass470.08
IUPAC Name2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H17F3O4S/c1-14-17(12-23(29)30)11-16-5-8-18(26)13-20(16)24(14)15-6-9-19(10-7-15)33(31,32)25-21(27)3-2-4-22(25)28/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyUVUVZOZYRRYZCG-UHFFFAOYSA-N
XLogP5.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
2-(6-Methylsulfonylnaphthalen-2-yl)propanoic acid
CID 129056875
{6-Chloro-4-[4-(3,5-difluoro-benzenesulfonyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711263
{4-[4-(2-Chloro-benzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71712074
{6-Fluoro-3-methyl-4-[4-(toluene-2-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712075
(2R)-3-(4-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390519
(2R)-3-[4-(2-phenylethyl)phenyl]sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390542
(R)-3-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid
CID 44390575
4-(4-(Methylsulfonyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54585843
2-[2-[4-(4-Fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
CID 121472069
2-(6-Methylsulfinylnaphthalen-2-yl)propanoic acid
CID 129056873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71711193) is 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is UVUVZOZYRRYZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O4S/c1-14-17(12-23(29)30)11-16-5-8-18(26)13-20(16)24(14)15-6-9-19(10-7-15)33(31,32)25-21(27)3-2-4-22(25)28/h2-11,13H,12H2,1H3,(H,29,30).
What are the key properties of 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 470.47 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,6-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).