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

C14H13F7O2S — CID 125497066

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid
SMILESCCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C14H13F7O2S/c1-3-6-24-10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23)
InChIKeyTYRUJIWJMQTQAU-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.48
Rot. Bonds5

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

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid (PubChem CID 125497066) has the molecular formula C14H13F7O2S and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid
PubChem CID125497066
Molecular FormulaC14H13F7O2S
Molecular Weight378.31 g/mol
Exact Mass378.05
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid
SMILESCCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C14H13F7O2S/c1-3-6-24-10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23)
InChIKeyTYRUJIWJMQTQAU-UHFFFAOYSA-N
XLogP5.48
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 ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid (CID 125497066) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid is CCCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid?
The InChIKey is TYRUJIWJMQTQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F7O2S/c1-3-6-24-10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23).
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid has a molecular weight of 378.31 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfanylbenzoic acid is sourced from PubChem (CID 125497066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).