2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C25H18ClFO4S — CID 71712074

IUPAC2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H18ClFO4S/c1-15-18(13-24(28)29)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)32(30,31)23-5-3-2-4-22(23)26/h2-12,14H,13H2,1H3,(H,28,29)
InChIKeyFCFUIZMWDPVGQI-UHFFFAOYSA-N
MW468.93 g/mol
LogP6.07
Rot. Bonds5

About 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71712074) has the molecular formula C25H18ClFO4S and a molecular weight of 468.93 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71712074
Molecular FormulaC25H18ClFO4S
Molecular Weight468.93 g/mol
Exact Mass468.06
IUPAC Name2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H18ClFO4S/c1-15-18(13-24(28)29)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)32(30,31)23-5-3-2-4-22(23)26/h2-12,14H,13H2,1H3,(H,28,29)
InChIKeyFCFUIZMWDPVGQI-UHFFFAOYSA-N
XLogP6.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 56.07
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
{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-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71712074) is 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is FCFUIZMWDPVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFO4S/c1-15-18(13-24(28)29)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)32(30,31)23-5-3-2-4-22(23)26/h2-12,14H,13H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 468.93 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71712074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).