5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid

C19H13F3O5S2 — CID 58390754

IUPAC5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1CS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H13F3O5S2/c20-19(21,22)27-14-8-4-5-9-16(14)29(25,26)11-13-10-15(28-17(13)18(23)24)12-6-2-1-3-7-12/h1-10H,11H2,(H,23,24)
InChIKeyYUCMLBMPQLDQGW-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.99
Rot. Bonds6

About 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid

5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 58390754) has the molecular formula C19H13F3O5S2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID58390754
Molecular FormulaC19H13F3O5S2
Molecular Weight442.44 g/mol
Exact Mass442.02
IUPAC Name5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1CS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H13F3O5S2/c20-19(21,22)27-14-8-4-5-9-16(14)29(25,26)11-13-10-15(28-17(13)18(23)24)12-6-2-1-3-7-12/h1-10H,11H2,(H,23,24)
InChIKeyYUCMLBMPQLDQGW-UHFFFAOYSA-N
XLogP4.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-fluorophenyl)sulfonylmethyl]-5-phenylthiophene-2-carboxylic acid
CID 58390703
5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid
CID 58390770
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 10226303
3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid
CID 58390751
3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid
CID 58390803
3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 43242373
(2R)-3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 80755925
sodium 2-(trifluoromethoxy)benzenesulfonate
CID 112705039
N-(2,6-diethylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 112808737
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 43242362
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoic acid
CID 18274848
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxy-5-phenylthiophen-2-yl)methanone
CID 55824955

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid (CID 58390754) is 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1CS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is YUCMLBMPQLDQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O5S2/c20-19(21,22)27-14-8-4-5-9-16(14)29(25,26)11-13-10-15(28-17(13)18(23)24)12-6-2-1-3-7-12/h1-10H,11H2,(H,23,24).
What are the key properties of 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid?
5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 442.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58390754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).