3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C84H67ClF13N3O16S6 — CID 167683102

IUPAC3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(F)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1
InChIInChI=1S/C21H16ClF3O4S2.C21H16F4O4S2.C21H17F3N2O4S.C21H18F3NO4S/c2*1-2-12-3-4-13(20(26)27)10-18(12)31(28,29)11-14-9-15(21(23,24)25)5-6-16(14)17-7-8-19(22)30-17;1-2-13-4-5-14(20(27)28)11-18(13)31(29,30)12-15-10-16(21(22,23)24)6-7-17(15)19-25-8-3-9-26-19;1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h2*3-10H,2,11H2,1H3,(H,26,27);3-11H,2,12H2,1H3,(H,27,28);3-11,25H,2,12H2,1H3,(H,26,27)
InChIKeyVUXIWCDUVZROIA-UHFFFAOYSA-N
MW1849.29 g/mol
LogP21.46
Rot. Bonds24

About 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167683102) has the molecular formula C84H67ClF13N3O16S6 and a molecular weight of 1849.29 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167683102
Molecular FormulaC84H67ClF13N3O16S6
Molecular Weight1849.29 g/mol
Exact Mass1847.23
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(F)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1
InChIInChI=1S/C21H16ClF3O4S2.C21H16F4O4S2.C21H17F3N2O4S.C21H18F3NO4S/c2*1-2-12-3-4-13(20(26)27)10-18(12)31(28,29)11-14-9-15(21(23,24)25)5-6-16(14)17-7-8-19(22)30-17;1-2-13-4-5-14(20(27)28)11-18(13)31(29,30)12-15-10-16(21(22,23)24)6-7-17(15)19-25-8-3-9-26-19;1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h2*3-10H,2,11H2,1H3,(H,26,27);3-11H,2,12H2,1H3,(H,27,28);3-11,25H,2,12H2,1H3,(H,26,27)
InChIKeyVUXIWCDUVZROIA-UHFFFAOYSA-N
XLogP21.46
TPSA327.33 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.29
LogP ≤ 521.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

5-[3-[4-(4-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;2-methyl-5-[3-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;3-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;2-methyl-5-[3-[4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 157395394
4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167672475

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167683102) is 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(F)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is VUXIWCDUVZROIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3O4S2.C21H16F4O4S2.C21H17F3N2O4S.C21H18F3NO4S/c2*1-2-12-3-4-13(20(26)27)10-18(12)31(28,29)11-14-9-15(21(23,24)25)5-6-16(14)17-7-8-19(22)30-17;1-2-13-4-5-14(20(27)28)11-18(13)31(29,30)12-15-10-16(21(22,23)24)6-7-17(15)19-25-8-3-9-26-19;1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h2*3-10H,2,11H2,1H3,(H,26,27);3-11H,2,12H2,1H3,(H,27,28);3-11,25H,2,12H2,1H3,(H,26,27).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1849.29 g/mol, XLogP of 21.46, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167683102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).