2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid

C15H11F3O2S — CID 43093007

IUPAC2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)12-7-3-1-5-10(12)9-21-13-8-4-2-6-11(13)14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyUDVRMOMWQORDCN-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.70
Rot. Bonds4

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

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (PubChem CID 43093007) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
PubChem CID43093007
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)12-7-3-1-5-10(12)9-21-13-8-4-2-6-11(13)14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyUDVRMOMWQORDCN-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
CID 114929984
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151330375
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
CID 43244839
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
CID 113470923
2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 129079503

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (CID 43093007) is 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The InChIKey is UDVRMOMWQORDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c16-15(17,18)12-7-3-1-5-10(12)9-21-13-8-4-2-6-11(13)14(19)20/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid has a molecular weight of 312.31 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 43093007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).