methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

C11H16F6O4S — CID 59378434

IUPACmethyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(CCC(C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H16F6O4S/c1-7(11(15,16)17)3-4-8(9(18)21-2)22(19,20)6-5-10(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyLOBQALRDKFVHGF-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.87
Rot. Bonds7

About methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate

methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (PubChem CID 59378434) has the molecular formula C11H16F6O4S and a molecular weight of 358.30 g/mol. Its IUPAC name is methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
PubChem CID59378434
Molecular FormulaC11H16F6O4S
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Namemethyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
SMILESCOC(=O)C(CCC(C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H16F6O4S/c1-7(11(15,16)17)3-4-8(9(18)21-2)22(19,20)6-5-10(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyLOBQALRDKFVHGF-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The IUPAC name of methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate (CID 59378434) is methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The canonical SMILES for methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is COC(=O)C(CCC(C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
The InChIKey is LOBQALRDKFVHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O4S/c1-7(11(15,16)17)3-4-8(9(18)21-2)22(19,20)6-5-10(12,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate?
methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate has a molecular weight of 358.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate is sourced from PubChem (CID 59378434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).