methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate

C12H18F6O4S — CID 59378437

IUPACmethyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCC(CCC(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O4S/c1-3-8(12(16,17)18)4-5-9(10(19)22-2)23(20,21)7-6-11(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyWZSTXDBQBCFJDJ-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.26
Rot. Bonds8

About methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate

methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (PubChem CID 59378437) has the molecular formula C12H18F6O4S and a molecular weight of 372.33 g/mol. Its IUPAC name is methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
PubChem CID59378437
Molecular FormulaC12H18F6O4S
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Namemethyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCC(CCC(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O4S/c1-3-8(12(16,17)18)4-5-9(10(19)22-2)23(20,21)7-6-11(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyWZSTXDBQBCFJDJ-UHFFFAOYSA-N
XLogP3.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The IUPAC name of methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (CID 59378437) is methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.
What is the SMILES notation for methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The canonical SMILES for methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is CCC(CCC(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The InChIKey is WZSTXDBQBCFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O4S/c1-3-8(12(16,17)18)4-5-9(10(19)22-2)23(20,21)7-6-11(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate has a molecular weight of 372.33 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is sourced from PubChem (CID 59378437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).