2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate

C9H11O6S- — CID 147397693

IUPAC2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate
SMILESO=C(CS(=O)[O-])OC1C2CC3COC1C3O2
InChIInChI=1S/C9H12O6S/c10-6(3-16(11)12)15-8-5-1-4-2-13-9(8)7(4)14-5/h4-5,7-9H,1-3H2,(H,11,12)/p-1
InChIKeyDOCQLDQWIAWCGD-UHFFFAOYSA-M
MW247.25 g/mol
LogP-1.04
Rot. Bonds3

About 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate

2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate (PubChem CID 147397693) has the molecular formula C9H11O6S- and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate
PubChem CID147397693
Molecular FormulaC9H11O6S-
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Name2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate
SMILESO=C(CS(=O)[O-])OC1C2CC3COC1C3O2
InChIInChI=1S/C9H12O6S/c10-6(3-16(11)12)15-8-5-1-4-2-13-9(8)7(4)14-5/h4-5,7-9H,1-3H2,(H,11,12)/p-1
InChIKeyDOCQLDQWIAWCGD-UHFFFAOYSA-M
XLogP-1.04
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl 2-methylprop-2-enoate
CID 58785742
2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonane
CID 58785768
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
CID 157479468
1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
CID 140639455
[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89132989
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
CID 131970481
3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid
CID 90246297
(6-carbonochloridoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) carbonochloridate
CID 12894109
[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129190027

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate?
The IUPAC name of 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate (CID 147397693) is 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate.
What is the SMILES notation for 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate?
The canonical SMILES for 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate is O=C(CS(=O)[O-])OC1C2CC3COC1C3O2.
What is the InChIKey of 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate?
The InChIKey is DOCQLDQWIAWCGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O6S/c10-6(3-16(11)12)15-8-5-1-4-2-13-9(8)7(4)14-5/h4-5,7-9H,1-3H2,(H,11,12)/p-1.
What are the key properties of 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate?
2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate has a molecular weight of 247.25 g/mol, XLogP of -1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate is sourced from PubChem (CID 147397693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).