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

C26H21FO4S — CID 71712075

IUPAC2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1ccccc1S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C26H21FO4S/c1-16-5-3-4-6-24(16)32(30,31)22-11-8-18(9-12-22)26-17(2)20(14-25(28)29)13-19-7-10-21(27)15-23(19)26/h3-13,15H,14H2,1-2H3,(H,28,29)
InChIKeyCIEBAZGXWLYEPD-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.72
Rot. Bonds5

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

2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid (PubChem CID 71712075) has the molecular formula C26H21FO4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid
PubChem CID71712075
Molecular FormulaC26H21FO4S
Molecular Weight448.52 g/mol
Exact Mass448.11
IUPAC Name2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1ccccc1S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C26H21FO4S/c1-16-5-3-4-6-24(16)32(30,31)22-11-8-18(9-12-22)26-17(2)20(14-25(28)29)13-19-7-10-21(27)15-23(19)26/h3-13,15H,14H2,1-2H3,(H,28,29)
InChIKeyCIEBAZGXWLYEPD-UHFFFAOYSA-N
XLogP5.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(Biphenyl-4-sulfonyl)phenyl]acetic Acid
CID 44479701
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
(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
4-[4-(Methylsulfinyl)phenyl]-7-[4-(trifluoromethyl)phenyl]-2-naphthoic acid
CID 42628972
{4-[4-(3,5-Difluorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711190
{4-[4-(3,5-Dichlorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711191

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid (CID 71712075) is 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid is Cc1ccccc1S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid?
The InChIKey is CIEBAZGXWLYEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO4S/c1-16-5-3-4-6-24(16)32(30,31)22-11-8-18(9-12-22)26-17(2)20(14-25(28)29)13-19-7-10-21(27)15-23(19)26/h3-13,15H,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-[4-(2-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 5.72, 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-methylphenyl)sulfonylphenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71712075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).