methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate

C13H20F6O4S — CID 59378448

IUPACmethyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCOC(=O)C(CCC(C(C)C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-8(2)9(13(17,18)19)4-5-10(11(20)23-3)24(21,22)7-6-12(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyJSTXCYAGTXZMPN-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.51
Rot. Bonds8

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

methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (PubChem CID 59378448) has the molecular formula C13H20F6O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.

Molecular Properties

Compound Namemethyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
PubChem CID59378448
Molecular FormulaC13H20F6O4S
Molecular Weight386.35 g/mol
Exact Mass386.10
IUPAC Namemethyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCOC(=O)C(CCC(C(C)C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-8(2)9(13(17,18)19)4-5-10(11(20)23-3)24(21,22)7-6-12(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyJSTXCYAGTXZMPN-UHFFFAOYSA-N
XLogP3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The IUPAC name of methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (CID 59378448) is methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.
What is the SMILES notation for methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The canonical SMILES for methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is COC(=O)C(CCC(C(C)C)C(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The InChIKey is JSTXCYAGTXZMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O4S/c1-8(2)9(13(17,18)19)4-5-10(11(20)23-3)24(21,22)7-6-12(14,15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate has a molecular weight of 386.35 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-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is sourced from PubChem (CID 59378448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).