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

C16H10F6O2S — CID 88838454

IUPAC3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2S/c17-15(18,19)11-3-1-2-9(6-11)8-25-13-5-4-10(14(23)24)7-12(13)16(20,21)22/h1-7H,8H2,(H,23,24)
InChIKeyNBHBPUPOCXLHJF-UHFFFAOYSA-N
MW380.31 g/mol
LogP5.71
Rot. Bonds4

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

3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (PubChem CID 88838454) has the molecular formula C16H10F6O2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
PubChem CID88838454
Molecular FormulaC16H10F6O2S
Molecular Weight380.31 g/mol
Exact Mass380.03
IUPAC Name3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2S/c17-15(18,19)11-3-1-2-9(6-11)8-25-13-5-4-10(14(23)24)7-12(13)16(20,21)22/h1-7H,8H2,(H,23,24)
InChIKeyNBHBPUPOCXLHJF-UHFFFAOYSA-N
XLogP5.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
(4-phenylphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4172307
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide
CID 10150798
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79142990
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 165122102
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (CID 88838454) is 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The InChIKey is NBHBPUPOCXLHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2S/c17-15(18,19)11-3-1-2-9(6-11)8-25-13-5-4-10(14(23)24)7-12(13)16(20,21)22/h1-7H,8H2,(H,23,24).
What are the key properties of 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid has a molecular weight of 380.31 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 88838454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).