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

C25H17Cl3O4S — CID 71711264

IUPAC2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H17Cl3O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)13-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-11-19(27)10-20(28)12-22/h2-8,10-13H,9H2,1H3,(H,29,30)
InChIKeyBPUFCCHRWQLTQL-UHFFFAOYSA-N
MW519.83 g/mol
LogP7.24
Rot. Bonds5

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

2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711264) has the molecular formula C25H17Cl3O4S and a molecular weight of 519.83 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711264
Molecular FormulaC25H17Cl3O4S
Molecular Weight519.83 g/mol
Exact Mass517.99
IUPAC Name2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H17Cl3O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)13-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-11-19(27)10-20(28)12-22/h2-8,10-13H,9H2,1H3,(H,29,30)
InChIKeyBPUFCCHRWQLTQL-UHFFFAOYSA-N
XLogP7.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 57.24
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
{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-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
{4-[4-(4-Chloro-benzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71712072
{4-[4-(3-Chloro-benzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71712073
{4-[4-(2,4-Dichlorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71712139
{4-[4-(2,5-Dichlorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71712140

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid (CID 71711264) is 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is BPUFCCHRWQLTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3O4S/c1-14-17(9-24(29)30)8-16-2-5-18(26)13-23(16)25(14)15-3-6-21(7-4-15)33(31,32)22-11-19(27)10-20(28)12-22/h2-8,10-13H,9H2,1H3,(H,29,30).
What are the key properties of 2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid?
2-[6-chloro-4-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 519.83 g/mol, XLogP of 7.24, 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-(3,5-dichlorophenyl)sulfonylphenyl]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).