3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C23H14F4O4S — CID 172616446

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H14F4O4S/c24-20-10-4-15(5-11-20)1-6-17-13-18(22(28)29)7-12-21(17)32(30,31)14-16-2-8-19(9-3-16)23(25,26)27/h2-5,7-13H,14H2,(H,28,29)
InChIKeyXBMFLZGUICUBCJ-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.92
Rot. Bonds4

About 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 172616446) has the molecular formula C23H14F4O4S and a molecular weight of 462.42 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID172616446
Molecular FormulaC23H14F4O4S
Molecular Weight462.42 g/mol
Exact Mass462.05
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H14F4O4S/c24-20-10-4-15(5-11-20)1-6-17-13-18(22(28)29)7-12-21(17)32(30,31)14-16-2-8-19(9-3-16)23(25,26)27/h2-5,7-13H,14H2,(H,28,29)
InChIKeyXBMFLZGUICUBCJ-UHFFFAOYSA-N
XLogP4.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide
CID 172616264
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
CID 138985738
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616453
3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide
CID 172616326
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid
CID 138697752
3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
2-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 22262196

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 172616446) is 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is XBMFLZGUICUBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4O4S/c24-20-10-4-15(5-11-20)1-6-17-13-18(22(28)29)7-12-21(17)32(30,31)14-16-2-8-19(9-3-16)23(25,26)27/h2-5,7-13H,14H2,(H,28,29).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 462.42 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 172616446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).