3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C15H11F3O2S — CID 11415712

IUPAC3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3O2S/c1-9-8-10(14(19)20)2-7-13(9)21-12-5-3-11(4-6-12)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyXKARIPZSNRYIKJ-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.86
Rot. Bonds3

About 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 11415712) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID11415712
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3O2S/c1-9-8-10(14(19)20)2-7-13(9)21-12-5-3-11(4-6-12)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyXKARIPZSNRYIKJ-UHFFFAOYSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 11415712) is 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is Cc1cc(C(=O)O)ccc1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is XKARIPZSNRYIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c1-9-8-10(14(19)20)2-7-13(9)21-12-5-3-11(4-6-12)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 312.31 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 11415712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).