2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid

C26H18ClF3O4S — CID 71712200

IUPAC2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H18ClF3O4S/c1-15-18(13-24(31)32)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)35(33,34)23-5-3-2-4-22(23)26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyVHDQETUHAVWKGE-UHFFFAOYSA-N
MW518.94 g/mol
LogP6.95
Rot. Bonds5

About 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid

2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid (PubChem CID 71712200) has the molecular formula C26H18ClF3O4S and a molecular weight of 518.94 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
PubChem CID71712200
Molecular FormulaC26H18ClF3O4S
Molecular Weight518.94 g/mol
Exact Mass518.06
IUPAC Name2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H18ClF3O4S/c1-15-18(13-24(31)32)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)35(33,34)23-5-3-2-4-22(23)26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyVHDQETUHAVWKGE-UHFFFAOYSA-N
XLogP6.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 56.95
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
{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-(2,6-difluoro-benzenesulfonyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711322
{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-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid (CID 71712200) is 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
The InChIKey is VHDQETUHAVWKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3O4S/c1-15-18(13-24(31)32)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)35(33,34)23-5-3-2-4-22(23)26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32).
What are the key properties of 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid has a molecular weight of 518.94 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71712200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).