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

C12H17F7O4S — CID 59378423

IUPACmethyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCC(CCC(F)(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F7O4S/c1-3-8(12(17,18)19)4-5-10(13,9(20)23-2)24(21,22)7-6-11(14,15)16/h8H,3-7H2,1-2H3
InChIKeyXEZPSTHAIROKQB-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.56
Rot. Bonds8

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

methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (PubChem CID 59378423) has the molecular formula C12H17F7O4S and a molecular weight of 390.32 g/mol. Its IUPAC name is methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
PubChem CID59378423
Molecular FormulaC12H17F7O4S
Molecular Weight390.32 g/mol
Exact Mass390.07
IUPAC Namemethyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCC(CCC(F)(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F7O4S/c1-3-8(12(17,18)19)4-5-10(13,9(20)23-2)24(21,22)7-6-11(14,15)16/h8H,3-7H2,1-2H3
InChIKeyXEZPSTHAIROKQB-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The IUPAC name of methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate (CID 59378423) is methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate.
What is the SMILES notation for methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The canonical SMILES for methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is CCC(CCC(F)(C(=O)OC)S(=O)(=O)CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The InChIKey is XEZPSTHAIROKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O4S/c1-3-8(12(17,18)19)4-5-10(13,9(20)23-2)24(21,22)7-6-11(14,15)16/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate has a molecular weight of 390.32 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate is sourced from PubChem (CID 59378423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).