[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate

C12H16F4O7S — CID 59814208

IUPAC[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
SMILESCC1(OC(=O)COC(=O)C(F)(SOOO)C(F)(F)F)CCCCC1
InChIInChI=1S/C12H16F4O7S/c1-10(5-3-2-4-6-10)21-8(17)7-20-9(18)11(13,12(14,15)16)24-23-22-19/h19H,2-7H2,1H3
InChIKeyGQZKCBVBCKMGMN-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.09
Rot. Bonds7

About [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate

[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate (PubChem CID 59814208) has the molecular formula C12H16F4O7S and a molecular weight of 380.31 g/mol. Its IUPAC name is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
PubChem CID59814208
Molecular FormulaC12H16F4O7S
Molecular Weight380.31 g/mol
Exact Mass380.06
IUPAC Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
SMILESCC1(OC(=O)COC(=O)C(F)(SOOO)C(F)(F)F)CCCCC1
InChIInChI=1S/C12H16F4O7S/c1-10(5-3-2-4-6-10)21-8(17)7-20-9(18)11(13,12(14,15)16)24-23-22-19/h19H,2-7H2,1H3
InChIKeyGQZKCBVBCKMGMN-UHFFFAOYSA-N
XLogP3.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate (CID 59814208) is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate is CC1(OC(=O)COC(=O)C(F)(SOOO)C(F)(F)F)CCCCC1.
What is the InChIKey of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
The InChIKey is GQZKCBVBCKMGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O7S/c1-10(5-3-2-4-6-10)21-8(17)7-20-9(18)11(13,12(14,15)16)24-23-22-19/h19H,2-7H2,1H3.
What are the key properties of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate?
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 380.31 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 59814208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).