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

C13H20F6O4S — CID 59378440

IUPACmethyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate
SMILESCCCC(CCC(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-3-4-9(13(17,18)19)5-6-10(11(20)23-2)24(21,22)8-7-12(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyIRBUWRGSWPSCKL-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.65
Rot. Bonds9

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

methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate (PubChem CID 59378440) has the molecular formula C13H20F6O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate
PubChem CID59378440
Molecular FormulaC13H20F6O4S
Molecular Weight386.35 g/mol
Exact Mass386.10
IUPAC Namemethyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate
SMILESCCCC(CCC(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-3-4-9(13(17,18)19)5-6-10(11(20)23-2)24(21,22)8-7-12(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyIRBUWRGSWPSCKL-UHFFFAOYSA-N
XLogP3.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.65
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)octanoate?
The IUPAC name of methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate (CID 59378440) is methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate.
What is the SMILES notation for methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate?
The canonical SMILES for methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate is CCCC(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)octanoate?
The InChIKey is IRBUWRGSWPSCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O4S/c1-3-4-9(13(17,18)19)5-6-10(11(20)23-2)24(21,22)8-7-12(14,15)16/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate?
methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)octanoate has a molecular weight of 386.35 g/mol, XLogP of 3.65, 9 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)octanoate is sourced from PubChem (CID 59378440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).