4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C21H14F3NO4S2 — CID 70662816

IUPAC4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccsc2)cc1
InChIInChI=1S/C21H14F3NO4S2/c22-21(23,24)16-5-6-19-15(10-16)11-17(9-13-1-3-14(4-2-13)20(26)27)25(19)31(28,29)18-7-8-30-12-18/h1-8,10-12H,9H2,(H,26,27)
InChIKeyPALNTFSXPFZIHZ-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.25
Rot. Bonds5

About 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70662816) has the molecular formula C21H14F3NO4S2 and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70662816
Molecular FormulaC21H14F3NO4S2
Molecular Weight465.47 g/mol
Exact Mass465.03
IUPAC Name4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccsc2)cc1
InChIInChI=1S/C21H14F3NO4S2/c22-21(23,24)16-5-6-19-15(10-16)11-17(9-13-1-3-14(4-2-13)20(26)27)25(19)31(28,29)18-7-8-30-12-18/h1-8,10-12H,9H2,(H,26,27)
InChIKeyPALNTFSXPFZIHZ-UHFFFAOYSA-N
XLogP5.25
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70662816) is 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccsc2)cc1.
What is the InChIKey of 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is PALNTFSXPFZIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4S2/c22-21(23,24)16-5-6-19-15(10-16)11-17(9-13-1-3-14(4-2-13)20(26)27)25(19)31(28,29)18-7-8-30-12-18/h1-8,10-12H,9H2,(H,26,27).
What are the key properties of 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 465.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).