6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate

C9H6F3O3S- — CID 150530848

IUPAC6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate
SMILESCSc1c(C(F)(F)F)ccc(C(=O)O)c1[O-]
InChIInChI=1S/C9H7F3O3S/c1-16-7-5(9(10,11)12)3-2-4(6(7)13)8(14)15/h2-3,13H,1H3,(H,14,15)/p-1
InChIKeyIDUQOHGTVXRGBW-UHFFFAOYSA-M
MW251.20 g/mol
LogP2.20
Rot. Bonds2

About 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate

6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate (PubChem CID 150530848) has the molecular formula C9H6F3O3S- and a molecular weight of 251.20 g/mol. Its IUPAC name is 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate.

Molecular Properties

Compound Name6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate
PubChem CID150530848
Molecular FormulaC9H6F3O3S-
Molecular Weight251.20 g/mol
Exact Mass251.00
IUPAC Name6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate
SMILESCSc1c(C(F)(F)F)ccc(C(=O)O)c1[O-]
InChIInChI=1S/C9H7F3O3S/c1-16-7-5(9(10,11)12)3-2-4(6(7)13)8(14)15/h2-3,13H,1H3,(H,14,15)/p-1
InChIKeyIDUQOHGTVXRGBW-UHFFFAOYSA-M
XLogP2.20
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661432
4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid
CID 142726852
2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
CID 134639205
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
3,6-dicarboxybenzene-1,2-diolate;manganese(2+)
CID 67068164
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
zinc bis(2,3-ditert-butyl-6-carboxyphenolate)
CID 87515016
1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 166640850
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475

Frequently Asked Questions

What is the IUPAC name of 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate?
The IUPAC name of 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate (CID 150530848) is 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate.
What is the SMILES notation for 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate?
The canonical SMILES for 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate is CSc1c(C(F)(F)F)ccc(C(=O)O)c1[O-].
What is the InChIKey of 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate?
The InChIKey is IDUQOHGTVXRGBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F3O3S/c1-16-7-5(9(10,11)12)3-2-4(6(7)13)8(14)15/h2-3,13H,1H3,(H,14,15)/p-1.
What are the key properties of 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate?
6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate has a molecular weight of 251.20 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate is sourced from PubChem (CID 150530848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).