5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid

C16H10F6O3S — CID 88838606

IUPAC5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F6O3S/c17-15(18,19)10-3-1-9(2-4-10)8-26-13-6-5-11(25-16(20,21)22)7-12(13)14(23)24/h1-7H,8H2,(H,23,24)
InChIKeyQSMNZYJGCBAQOI-UHFFFAOYSA-N
MW396.31 g/mol
LogP5.59
Rot. Bonds5

About 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid

5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (PubChem CID 88838606) has the molecular formula C16H10F6O3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
PubChem CID88838606
Molecular FormulaC16H10F6O3S
Molecular Weight396.31 g/mol
Exact Mass396.03
IUPAC Name5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F6O3S/c17-15(18,19)10-3-1-9(2-4-10)8-26-13-6-5-11(25-16(20,21)22)7-12(13)14(23)24/h1-7H,8H2,(H,23,24)
InChIKeyQSMNZYJGCBAQOI-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62700951
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid
CID 22079233
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (CID 88838606) is 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is O=C(O)c1cc(OC(F)(F)F)ccc1SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The InChIKey is QSMNZYJGCBAQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O3S/c17-15(18,19)10-3-1-9(2-4-10)8-26-13-6-5-11(25-16(20,21)22)7-12(13)14(23)24/h1-7H,8H2,(H,23,24).
What are the key properties of 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid has a molecular weight of 396.31 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 88838606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).