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

C25H17ClF2O4S — CID 71711322

IUPAC2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H17ClF2O4S/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)
InChIKeyPNTDHUWNWWPFQD-UHFFFAOYSA-N
MW486.92 g/mol
LogP6.21
Rot. Bonds5

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

2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711322) has the molecular formula C25H17ClF2O4S and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711322
Molecular FormulaC25H17ClF2O4S
Molecular Weight486.92 g/mol
Exact Mass486.05
IUPAC Name2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H17ClF2O4S/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)
InChIKeyPNTDHUWNWWPFQD-UHFFFAOYSA-N
XLogP6.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{6-Chloro-4-[4-(3,5-difluoro-benzenesulfonyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711263
[6-Chloro-4-(4-diethylsulfamoyl-phenyl)-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711381
{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
{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
{4-[4-(3,5-Bis-trifluoromethyl-benzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711192
{4-[4-(2,6-Difluorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711193
{6-Chloro-4-[4-(3,5-dichloro-benzenesulfonyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711264
{4-[4-(3,5-Bis-trifluoromethyl-benzenesulfonyl)-phenyl]-6-chloro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711265
{6-Chloro-4-[4-(2,4-difluoro-benzenesulfonyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711323
{6-Chloro-4-[4-(2,5-dichloro-benzenesulfonyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711324

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid (CID 71711322) is 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is PNTDHUWNWWPFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2O4S/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-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 486.92 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[4-(2,6-difluorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).