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

C13H20F6O4S — CID 87549159

IUPACmethyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCC(CCC(C)(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-4-9(13(17,18)19)5-6-11(2,10(20)23-3)24(21,22)8-7-12(14,15)16/h9H,4-8H2,1-3H3
InChIKeyBWERQGGTZQDNQF-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.65
Rot. Bonds8

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

methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (PubChem CID 87549159) has the molecular formula C13H20F6O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
PubChem CID87549159
Molecular FormulaC13H20F6O4S
Molecular Weight386.35 g/mol
Exact Mass386.10
IUPAC Namemethyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCC(CCC(C)(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O4S/c1-4-9(13(17,18)19)5-6-11(2,10(20)23-3)24(21,22)8-7-12(14,15)16/h9H,4-8H2,1-3H3
InChIKeyBWERQGGTZQDNQF-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The IUPAC name of methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (CID 87549159) is methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.
What is the SMILES notation for methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The canonical SMILES for methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is CCC(CCC(C)(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The InChIKey is BWERQGGTZQDNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O4S/c1-4-9(13(17,18)19)5-6-11(2,10(20)23-3)24(21,22)8-7-12(14,15)16/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate has a molecular weight of 386.35 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is sourced from PubChem (CID 87549159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).