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

C14H13F7O2S — CID 125496890

IUPAC2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
SMILESCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC
InChIInChI=1S/C14H13F7O2S/c1-3-7-8(11(22)23)5-6-9(10(7)24-4-2)12(15,13(16,17)18)14(19,20)21/h5-6H,3-4H2,1-2H3,(H,22,23)
InChIKeyNAHRLDLWXIFVMJ-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.35
Rot. Bonds5

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

2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid (PubChem CID 125496890) has the molecular formula C14H13F7O2S and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
PubChem CID125496890
Molecular FormulaC14H13F7O2S
Molecular Weight378.31 g/mol
Exact Mass378.05
IUPAC Name2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
SMILESCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC
InChIInChI=1S/C14H13F7O2S/c1-3-7-8(11(22)23)5-6-9(10(7)24-4-2)12(15,13(16,17)18)14(19,20)21/h5-6H,3-4H2,1-2H3,(H,22,23)
InChIKeyNAHRLDLWXIFVMJ-UHFFFAOYSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The IUPAC name of 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid (CID 125496890) is 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid.
What is the SMILES notation for 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The canonical SMILES for 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid is CCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC.
What is the InChIKey of 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The InChIKey is NAHRLDLWXIFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F7O2S/c1-3-7-8(11(22)23)5-6-9(10(7)24-4-2)12(15,13(16,17)18)14(19,20)21/h5-6H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid has a molecular weight of 378.31 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid is sourced from PubChem (CID 125496890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).