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

C15H15F7O2S — CID 125496638

IUPAC2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid
SMILESCCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC
InChIInChI=1S/C15H15F7O2S/c1-3-7-25-11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)
InChIKeyDBHZHJRABYVYDT-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.74
Rot. Bonds6

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

2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid (PubChem CID 125496638) has the molecular formula C15H15F7O2S and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid
PubChem CID125496638
Molecular FormulaC15H15F7O2S
Molecular Weight392.34 g/mol
Exact Mass392.07
IUPAC Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid
SMILESCCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC
InChIInChI=1S/C15H15F7O2S/c1-3-7-25-11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)
InChIKeyDBHZHJRABYVYDT-UHFFFAOYSA-N
XLogP5.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.74
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-propylsulfanylbenzoic acid?
The IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid (CID 125496638) is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid.
What is the SMILES notation for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid?
The canonical SMILES for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid is CCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1CC.
What is the InChIKey of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid?
The InChIKey is DBHZHJRABYVYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O2S/c1-3-7-25-11-8(4-2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24).
What are the key properties of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid?
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-propylsulfanylbenzoic acid has a molecular weight of 392.34 g/mol, XLogP of 5.74, 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-propylsulfanylbenzoic acid is sourced from PubChem (CID 125496638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).