4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C27H18F3NO4S2 — CID 70662980

IUPAC4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C27H18F3NO4S2/c28-27(29,30)21-10-11-23-20(15-21)16-22(14-17-6-8-19(9-7-17)26(32)33)31(23)37(34,35)25-13-12-24(36-25)18-4-2-1-3-5-18/h1-13,15-16H,14H2,(H,32,33)
InChIKeyAMOJFTQSZAYJIG-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.91
Rot. Bonds6

About 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70662980) has the molecular formula C27H18F3NO4S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70662980
Molecular FormulaC27H18F3NO4S2
Molecular Weight541.57 g/mol
Exact Mass541.06
IUPAC Name4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C27H18F3NO4S2/c28-27(29,30)21-10-11-23-20(15-21)16-22(14-17-6-8-19(9-7-17)26(32)33)31(23)37(34,35)25-13-12-24(36-25)18-4-2-1-3-5-18/h1-13,15-16H,14H2,(H,32,33)
InChIKeyAMOJFTQSZAYJIG-UHFFFAOYSA-N
XLogP6.91
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70662980) is 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccc(-c3ccccc3)s2)cc1.
What is the InChIKey of 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is AMOJFTQSZAYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NO4S2/c28-27(29,30)21-10-11-23-20(15-21)16-22(14-17-6-8-19(9-7-17)26(32)33)31(23)37(34,35)25-13-12-24(36-25)18-4-2-1-3-5-18/h1-13,15-16H,14H2,(H,32,33).
What are the key properties of 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 541.57 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).