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

C15H15F7O2S — CID 138396399

IUPAC3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCC(C)Sc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C15H15F7O2S/c1-4-7(2)25-11-8(3)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)
InChIKeyDMUDOWYIYPORNE-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.87
Rot. Bonds5

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

3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (PubChem CID 138396399) has the molecular formula C15H15F7O2S and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
PubChem CID138396399
Molecular FormulaC15H15F7O2S
Molecular Weight392.34 g/mol
Exact Mass392.07
IUPAC Name3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
SMILESCCC(C)Sc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C15H15F7O2S/c1-4-7(2)25-11-8(3)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)
InChIKeyDMUDOWYIYPORNE-UHFFFAOYSA-N
XLogP5.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid (CID 138396399) is 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is CCC(C)Sc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
The InChIKey is DMUDOWYIYPORNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O2S/c1-4-7(2)25-11-8(3)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24).
What are the key properties of 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid?
3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid has a molecular weight of 392.34 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 138396399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).