2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C11H17F5N2O7S — CID 123788179

IUPAC2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCOCN1CC(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CN(COC)C1=O
InChIInChI=1S/C11H17F5N2O7S/c1-23-5-17-3-7(4-18(6-24-2)9(17)19)25-8(10(12,13)14)11(15,16)26(20,21)22/h7-8H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyRDVHRSPMMMCSAP-UHFFFAOYSA-N
MW416.32 g/mol
LogP0.73
Rot. Bonds8

About 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 123788179) has the molecular formula C11H17F5N2O7S and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID123788179
Molecular FormulaC11H17F5N2O7S
Molecular Weight416.32 g/mol
Exact Mass416.07
IUPAC Name2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCOCN1CC(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CN(COC)C1=O
InChIInChI=1S/C11H17F5N2O7S/c1-23-5-17-3-7(4-18(6-24-2)9(17)19)25-8(10(12,13)14)11(15,16)26(20,21)22/h7-8H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyRDVHRSPMMMCSAP-UHFFFAOYSA-N
XLogP0.73
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 123788179) is 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is COCN1CC(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CN(COC)C1=O.
What is the InChIKey of 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is RDVHRSPMMMCSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5N2O7S/c1-23-5-17-3-7(4-18(6-24-2)9(17)19)25-8(10(12,13)14)11(15,16)26(20,21)22/h7-8H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 416.32 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123788179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).