3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

C7H12O7S — CID 134599777

IUPAC3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCOCCCOC(=O)C1COS(=O)(=O)O1
InChIInChI=1S/C7H12O7S/c1-11-3-2-4-12-7(8)6-5-13-15(9,10)14-6/h6H,2-5H2,1H3
InChIKeyGXYADHMQZJFVBE-UHFFFAOYSA-N
MW240.23 g/mol
LogP-0.77
Rot. Bonds5

About 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 134599777) has the molecular formula C7H12O7S and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID134599777
Molecular FormulaC7H12O7S
Molecular Weight240.23 g/mol
Exact Mass240.03
IUPAC Name3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCOCCCOC(=O)C1COS(=O)(=O)O1
InChIInChI=1S/C7H12O7S/c1-11-3-2-4-12-7(8)6-5-13-15(9,10)14-6/h6H,2-5H2,1H3
InChIKeyGXYADHMQZJFVBE-UHFFFAOYSA-N
XLogP-0.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate
CID 134599889
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
3-methoxypropyl 3-oxopropanoate
CID 144975882
hexyl oxirane-2-carboxylate
CID 57150348
but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 158494467
3-methoxypropyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 87095939
bis[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methyl] carbonate
CID 155156503
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101011423
3-methoxypropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283303
butyl 1,4-dioxane-2-carboxylate
CID 112727937
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
3-methoxypropyl 3,3,3-trifluoropropanoate
CID 88537757

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (CID 134599777) is 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is COCCCOC(=O)C1COS(=O)(=O)O1.
What is the InChIKey of 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is GXYADHMQZJFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7S/c1-11-3-2-4-12-7(8)6-5-13-15(9,10)14-6/h6H,2-5H2,1H3.
What are the key properties of 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 240.23 g/mol, XLogP of -0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 134599777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).