2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C11H9F5O2S — CID 86661432

IUPAC2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCSc1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C11H9F5O2S/c1-5-6(9(17)18)3-4-7(8(5)19-2)10(12,13)11(14,15)16/h3-4H,1-2H3,(H,17,18)
InChIKeyJPSXPFLWRJLNBL-UHFFFAOYSA-N
MW300.25 g/mol
LogP4.07
Rot. Bonds3

About 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 86661432) has the molecular formula C11H9F5O2S and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID86661432
Molecular FormulaC11H9F5O2S
Molecular Weight300.25 g/mol
Exact Mass300.02
IUPAC Name2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCSc1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C11H9F5O2S/c1-5-6(9(17)18)3-4-7(8(5)19-2)10(12,13)11(14,15)16/h3-4H,1-2H3,(H,17,18)
InChIKeyJPSXPFLWRJLNBL-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate
CID 150530848
4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoic acid
CID 142726852
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497085
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
2,3-dimethylterephthalic acid
CID 158313107
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
(4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate
CID 174612945
4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 22101359
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 86661432) is 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is CSc1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is JPSXPFLWRJLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2S/c1-5-6(9(17)18)3-4-7(8(5)19-2)10(12,13)11(14,15)16/h3-4H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 300.25 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 86661432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).