3-methylsulfanyl-4-(trifluoromethyl)benzoic acid

C9H7F3O2S — CID 91880809

IUPAC3-methylsulfanyl-4-(trifluoromethyl)benzoic acid
SMILESCSc1cc(C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C9H7F3O2S/c1-15-7-4-5(8(13)14)2-3-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKeyDKDCUQXKSCQPMP-UHFFFAOYSA-N
MW236.21 g/mol
LogP3.13
Rot. Bonds2

About 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid

3-methylsulfanyl-4-(trifluoromethyl)benzoic acid (PubChem CID 91880809) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-4-(trifluoromethyl)benzoic acid
PubChem CID91880809
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name3-methylsulfanyl-4-(trifluoromethyl)benzoic acid
SMILESCSc1cc(C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C9H7F3O2S/c1-15-7-4-5(8(13)14)2-3-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKeyDKDCUQXKSCQPMP-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid (CID 91880809) is 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid is CSc1cc(C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is DKDCUQXKSCQPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c1-15-7-4-5(8(13)14)2-3-6(7)9(10,11)12/h2-4H,1H3,(H,13,14).
What are the key properties of 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
3-methylsulfanyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 236.21 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 91880809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).