1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid

C15H20F2O10S — CID 163524849

IUPAC1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)COC1C2OC(=O)C3C2OC1C3C(C)(C)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O10S/c1-5(15(16,17)28(21,22)23)25-6(18)4-24-11-10-8(14(2,3)20)7-9(26-10)12(11)27-13(7)19/h5,7-12,20H,4H2,1-3H3,(H,21,22,23)
InChIKeyHDLIQFNOMVFCFA-UHFFFAOYSA-N
MW430.38 g/mol
LogP-0.51
Rot. Bonds7

About 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid (PubChem CID 163524849) has the molecular formula C15H20F2O10S and a molecular weight of 430.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
PubChem CID163524849
Molecular FormulaC15H20F2O10S
Molecular Weight430.38 g/mol
Exact Mass430.07
IUPAC Name1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)COC1C2OC(=O)C3C2OC1C3C(C)(C)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O10S/c1-5(15(16,17)28(21,22)23)25-6(18)4-24-11-10-8(14(2,3)20)7-9(26-10)12(11)27-13(7)19/h5,7-12,20H,4H2,1-3H3,(H,21,22,23)
InChIKeyHDLIQFNOMVFCFA-UHFFFAOYSA-N
XLogP-0.51
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid (CID 163524849) is 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid is CC(OC(=O)COC1C2OC(=O)C3C2OC1C3C(C)(C)O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
The InChIKey is HDLIQFNOMVFCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O10S/c1-5(15(16,17)28(21,22)23)25-6(18)4-24-11-10-8(14(2,3)20)7-9(26-10)12(11)27-13(7)19/h5,7-12,20H,4H2,1-3H3,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid has a molecular weight of 430.38 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 163524849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).