2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid

C27H17ClF6O4S — CID 71711265

IUPAC2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H17ClF6O4S/c1-14-17(9-24(35)36)8-16-2-5-20(28)13-23(16)25(14)15-3-6-21(7-4-15)39(37,38)22-11-18(26(29,30)31)10-19(12-22)27(32,33)34/h2-8,10-13H,9H2,1H3,(H,35,36)
InChIKeyXEWLFKHFQKHTIP-UHFFFAOYSA-N
MW586.94 g/mol
LogP7.97
Rot. Bonds5

About 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711265) has the molecular formula C27H17ClF6O4S and a molecular weight of 586.94 g/mol. Its IUPAC name is 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711265
Molecular FormulaC27H17ClF6O4S
Molecular Weight586.94 g/mol
Exact Mass586.04
IUPAC Name2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H17ClF6O4S/c1-14-17(9-24(35)36)8-16-2-5-20(28)13-23(16)25(14)15-3-6-21(7-4-15)39(37,38)22-11-18(26(29,30)31)10-19(12-22)27(32,33)34/h2-8,10-13H,9H2,1H3,(H,35,36)
InChIKeyXEWLFKHFQKHTIP-UHFFFAOYSA-N
XLogP7.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-3-chlorophenyl]acetic acid
CID 44411708
{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
{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-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid (CID 71711265) is 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is XEWLFKHFQKHTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6O4S/c1-14-17(9-24(35)36)8-16-2-5-20(28)13-23(16)25(14)15-3-6-21(7-4-15)39(37,38)22-11-18(26(29,30)31)10-19(12-22)27(32,33)34/h2-8,10-13H,9H2,1H3,(H,35,36).
What are the key properties of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 586.94 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylphenyl]-6-chloro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).