2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C19H32F2O9S — CID 165042425

IUPAC2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC1(COCC(COCC2(CC)COC2)C(=O)OC(C)C(F)(F)S(=O)(=O)O)COC1
InChIInChI=1S/C19H32F2O9S/c1-4-17(10-28-11-17)8-26-6-15(7-27-9-18(5-2)12-29-13-18)16(22)30-14(3)19(20,21)31(23,24)25/h14-15H,4-13H2,1-3H3,(H,23,24,25)
InChIKeyCKWSNKPLYMYJOH-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.90
Rot. Bonds14

About 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 165042425) has the molecular formula C19H32F2O9S and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID165042425
Molecular FormulaC19H32F2O9S
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC1(COCC(COCC2(CC)COC2)C(=O)OC(C)C(F)(F)S(=O)(=O)O)COC1
InChIInChI=1S/C19H32F2O9S/c1-4-17(10-28-11-17)8-26-6-15(7-27-9-18(5-2)12-29-13-18)16(22)30-14(3)19(20,21)31(23,24)25/h14-15H,4-13H2,1-3H3,(H,23,24,25)
InChIKeyCKWSNKPLYMYJOH-UHFFFAOYSA-N
XLogP1.90
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 165042425) is 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCC1(COCC(COCC2(CC)COC2)C(=O)OC(C)C(F)(F)S(=O)(=O)O)COC1.
What is the InChIKey of 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is CKWSNKPLYMYJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O9S/c1-4-17(10-28-11-17)8-26-6-15(7-27-9-18(5-2)12-29-13-18)16(22)30-14(3)19(20,21)31(23,24)25/h14-15H,4-13H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 474.52 g/mol, XLogP of 1.90, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 165042425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).