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

C22H14F3NO4S — CID 58874718

IUPAC2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H14F3NO4S/c23-22(24,25)17-5-3-4-16(14-17)9-8-15-10-12-18(13-11-15)26-31(29,30)20-7-2-1-6-19(20)21(27)28/h1-7,10-14,26H,(H,27,28)
InChIKeyJWNSRWLZPOSPTC-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.60
Rot. Bonds4

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

2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 58874718) has the molecular formula C22H14F3NO4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid
PubChem CID58874718
Molecular FormulaC22H14F3NO4S
Molecular Weight445.42 g/mol
Exact Mass445.06
IUPAC Name2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H14F3NO4S/c23-22(24,25)17-5-3-4-16(14-17)9-8-15-10-12-18(13-11-15)26-31(29,30)20-7-2-1-6-19(20)21(27)28/h1-7,10-14,26H,(H,27,28)
InChIKeyJWNSRWLZPOSPTC-UHFFFAOYSA-N
XLogP4.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 58874542
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
2-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 12017862
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
4-(1-hydroxyethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]benzenesulfonamide
CID 143133265
2-fluoro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5088355
2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid
CID 18682974
2-(fluorosulfamoyl)benzoic acid
CID 87516154
(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 58874784
2-hydroxy-4-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 175169240
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 5088843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid (CID 58874718) is 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is JWNSRWLZPOSPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4S/c23-22(24,25)17-5-3-4-16(14-17)9-8-15-10-12-18(13-11-15)26-31(29,30)20-7-2-1-6-19(20)21(27)28/h1-7,10-14,26H,(H,27,28).
What are the key properties of 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid?
2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 445.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 58874718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).