3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

C13H11F7O2S — CID 125496713

IUPAC3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C13H11F7O2S/c1-3-23-9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyHCUYGOAWRHDYLA-UHFFFAOYSA-N
MW364.28 g/mol
LogP5.09
Rot. Bonds4

About 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (PubChem CID 125496713) has the molecular formula C13H11F7O2S and a molecular weight of 364.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
PubChem CID125496713
Molecular FormulaC13H11F7O2S
Molecular Weight364.28 g/mol
Exact Mass364.04
IUPAC Name3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C13H11F7O2S/c1-3-23-9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyHCUYGOAWRHDYLA-UHFFFAOYSA-N
XLogP5.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (CID 125496713) is 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is CCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The InChIKey is HCUYGOAWRHDYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7O2S/c1-3-23-9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22).
What are the key properties of 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid has a molecular weight of 364.28 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 125496713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).