methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate

C12H10F14O4S — CID 12642882

IUPACmethyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(SC(F)(C(F)(F)F)C(F)(F)F)C(OC)(OC)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F14O4S/c1-28-5(27)4(31-8(14,11(21,22)23)12(24,25)26)6(29-2,30-3)7(13,9(15,16)17)10(18,19)20/h4H,1-3H3
InChIKeyRTTVYYADIULARS-UHFFFAOYSA-N
MW516.25 g/mol
LogP4.87
Rot. Bonds7

About methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate

methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate (PubChem CID 12642882) has the molecular formula C12H10F14O4S and a molecular weight of 516.25 g/mol. Its IUPAC name is methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate
PubChem CID12642882
Molecular FormulaC12H10F14O4S
Molecular Weight516.25 g/mol
Exact Mass516.01
IUPAC Namemethyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(SC(F)(C(F)(F)F)C(F)(F)F)C(OC)(OC)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F14O4S/c1-28-5(27)4(31-8(14,11(21,22)23)12(24,25)26)6(29-2,30-3)7(13,9(15,16)17)10(18,19)20/h4H,1-3H3
InChIKeyRTTVYYADIULARS-UHFFFAOYSA-N
XLogP4.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.25
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate with MolForge

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Related Compounds

Methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate
CID 12642883
2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
CID 168744820

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate (CID 12642882) is methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate is COC(=O)C(SC(F)(C(F)(F)F)C(F)(F)F)C(OC)(OC)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate?
The InChIKey is RTTVYYADIULARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F14O4S/c1-28-5(27)4(31-8(14,11(21,22)23)12(24,25)26)6(29-2,30-3)7(13,9(15,16)17)10(18,19)20/h4H,1-3H3.
What are the key properties of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate?
methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate has a molecular weight of 516.25 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate is sourced from PubChem (CID 12642882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).