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

C21H16F3NO4S2 — CID 58937165

IUPAC3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H16F3NO4S2/c22-21(23,24)16-6-4-14(5-7-16)13-30-18-10-8-17(9-11-18)25-31(28,29)19-3-1-2-15(12-19)20(26)27/h1-12,25H,13H2,(H,26,27)
InChIKeyRHKLLHQCCCMGGI-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.50
Rot. Bonds7

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

3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 58937165) has the molecular formula C21H16F3NO4S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
PubChem CID58937165
Molecular FormulaC21H16F3NO4S2
Molecular Weight467.49 g/mol
Exact Mass467.05
IUPAC Name3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H16F3NO4S2/c22-21(23,24)16-6-4-14(5-7-16)13-30-18-10-8-17(9-11-18)25-31(28,29)19-3-1-2-15(12-19)20(26)27/h1-12,25H,13H2,(H,26,27)
InChIKeyRHKLLHQCCCMGGI-UHFFFAOYSA-N
XLogP5.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 157114647
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3918197
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 71171327
3-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 25335262

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid (CID 58937165) is 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is RHKLLHQCCCMGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S2/c22-21(23,24)16-6-4-14(5-7-16)13-30-18-10-8-17(9-11-18)25-31(28,29)19-3-1-2-15(12-19)20(26)27/h1-12,25H,13H2,(H,26,27).
What are the key properties of 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 467.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 58937165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).