2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate

C15H23F7O2S — CID 87339781

IUPAC2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C15H23F7O2S/c1-9(2)8-24-12(23)11(10(3)4)25-7-5-6-13(16,17)14(18,19)15(20,21)22/h9-11H,5-8H2,1-4H3
InChIKeyBBLJLBBJUWLEGS-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.56
Rot. Bonds10

About 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate

2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87339781) has the molecular formula C15H23F7O2S and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87339781
Molecular FormulaC15H23F7O2S
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C15H23F7O2S/c1-9(2)8-24-12(23)11(10(3)4)25-7-5-6-13(16,17)14(18,19)15(20,21)22/h9-11H,5-8H2,1-4H3
InChIKeyBBLJLBBJUWLEGS-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
The IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate (CID 87339781) is 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate is CC(C)COC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is BBLJLBBJUWLEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F7O2S/c1-9(2)8-24-12(23)11(10(3)4)25-7-5-6-13(16,17)14(18,19)15(20,21)22/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 400.40 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87339781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).