methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate

C12H16F8O4S — CID 86642975

IUPACmethyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCOC(=O)C(CCC(C)C(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F8O4S/c1-7(11(16,17)12(18,19)20)3-4-8(9(21)24-2)25(22,23)6-5-10(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyOTFXLGUWWGGCPY-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.51
Rot. Bonds8

About methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate

methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (PubChem CID 86642975) has the molecular formula C12H16F8O4S and a molecular weight of 408.31 g/mol. Its IUPAC name is methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.

Molecular Properties

Compound Namemethyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
PubChem CID86642975
Molecular FormulaC12H16F8O4S
Molecular Weight408.31 g/mol
Exact Mass408.06
IUPAC Namemethyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCOC(=O)C(CCC(C)C(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F8O4S/c1-7(11(16,17)12(18,19)20)3-4-8(9(21)24-2)25(22,23)6-5-10(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyOTFXLGUWWGGCPY-UHFFFAOYSA-N
XLogP3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The IUPAC name of methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (CID 86642975) is methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.
What is the SMILES notation for methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The canonical SMILES for methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is COC(=O)C(CCC(C)C(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The InChIKey is OTFXLGUWWGGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O4S/c1-7(11(16,17)12(18,19)20)3-4-8(9(21)24-2)25(22,23)6-5-10(13,14)15/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate has a molecular weight of 408.31 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is sourced from PubChem (CID 86642975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).