2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid

C16H17F7O2S — CID 125496863

IUPAC2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SCC(C)C
InChIInChI=1S/C16H17F7O2S/c1-4-9-10(13(24)25)5-6-11(12(9)26-7-8(2)3)14(17,15(18,19)20)16(21,22)23/h5-6,8H,4,7H2,1-3H3,(H,24,25)
InChIKeyLUCAYPQGWNVYFO-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.98
Rot. Bonds6

About 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid

2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 125496863) has the molecular formula C16H17F7O2S and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid
PubChem CID125496863
Molecular FormulaC16H17F7O2S
Molecular Weight406.36 g/mol
Exact Mass406.08
IUPAC Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SCC(C)C
InChIInChI=1S/C16H17F7O2S/c1-4-9-10(13(24)25)5-6-11(12(9)26-7-8(2)3)14(17,15(18,19)20)16(21,22)23/h5-6,8H,4,7H2,1-3H3,(H,24,25)
InChIKeyLUCAYPQGWNVYFO-UHFFFAOYSA-N
XLogP5.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid (CID 125496863) is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid is CCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1SCC(C)C.
What is the InChIKey of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is LUCAYPQGWNVYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F7O2S/c1-4-9-10(13(24)25)5-6-11(12(9)26-7-8(2)3)14(17,15(18,19)20)16(21,22)23/h5-6,8H,4,7H2,1-3H3,(H,24,25).
What are the key properties of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid?
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid has a molecular weight of 406.36 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 125496863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).