3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid

C9H16O8S2 — CID 75586194

IUPAC3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid
SMILESCC1(C)COC(=O)C1OS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C9H16O8S2/c1-9(2)6-16-8(10)7(9)17-19(14,15)5-3-4-18(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyLMKBJNZITFMSIX-UHFFFAOYSA-N
MW316.35 g/mol
LogP-0.44
Rot. Bonds6

About 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid

3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid (PubChem CID 75586194) has the molecular formula C9H16O8S2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid
PubChem CID75586194
Molecular FormulaC9H16O8S2
Molecular Weight316.35 g/mol
Exact Mass316.03
IUPAC Name3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid
SMILESCC1(C)COC(=O)C1OS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C9H16O8S2/c1-9(2)6-16-8(10)7(9)17-19(14,15)5-3-4-18(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyLMKBJNZITFMSIX-UHFFFAOYSA-N
XLogP-0.44
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate
CID 118391032
3-[(3-methyl-2-oxooxolan-3-yl)methoxysulfonyl]propane-1-sulfonic acid
CID 50939310
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
3-amino-4,4-dimethyloxolan-2-one
CID 13247950
(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate
CID 59779727
1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
CID 140586125
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
CID 134988547
(3S)-3-amino-4,4-dimethyloxolan-2-one;iminoazanium
CID 159062338
(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonyl-[1,1,3,3,3-pentafluoro-2-[(3-methyloxetan-3-yl)methoxy]propyl]sulfonylazanide
CID 140750774
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
CID 11109577

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid (CID 75586194) is 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid is CC1(C)COC(=O)C1OS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid?
The InChIKey is LMKBJNZITFMSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O8S2/c1-9(2)6-16-8(10)7(9)17-19(14,15)5-3-4-18(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid?
3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid has a molecular weight of 316.35 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2-oxooxolan-3-yl)oxysulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 75586194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).