4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate

C13H22O12S2 — CID 139420621

IUPAC4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate
SMILESCOC(=O)OC(C)COS(=O)(=O)CCCCS(=O)(=O)OCC1COC(=O)O1
InChIInChI=1S/C13H22O12S2/c1-10(24-12(14)20-2)7-22-26(16,17)5-3-4-6-27(18,19)23-9-11-8-21-13(15)25-11/h10-11H,3-9H2,1-2H3
InChIKeyKSPGVACZSPCMDD-UHFFFAOYSA-N
MW434.44 g/mol
LogP0.17
Rot. Bonds12

About 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate

4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate (PubChem CID 139420621) has the molecular formula C13H22O12S2 and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate.

Molecular Properties

Compound Name4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate
PubChem CID139420621
Molecular FormulaC13H22O12S2
Molecular Weight434.44 g/mol
Exact Mass434.06
IUPAC Name4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate
SMILESCOC(=O)OC(C)COS(=O)(=O)CCCCS(=O)(=O)OCC1COC(=O)O1
InChIInChI=1S/C13H22O12S2/c1-10(24-12(14)20-2)7-22-26(16,17)5-3-4-6-27(18,19)23-9-11-8-21-13(15)25-11/h10-11H,3-9H2,1-2H3
InChIKeyKSPGVACZSPCMDD-UHFFFAOYSA-N
XLogP0.17
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate with MolForge

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Related Compounds

(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate
CID 162005537
dimethyl carbonate;4-ethyl-1,3-dioxolan-2-one
CID 174821421
1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyloxidanium
CID 142966378
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate
CID 74816790
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
ethane;(2-oxo-1,3-dioxolan-4-yl)methyl N-methylcarbamate
CID 145367345
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one
CID 122450409

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate?
The IUPAC name of 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate (CID 139420621) is 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate.
What is the SMILES notation for 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate?
The canonical SMILES for 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate is COC(=O)OC(C)COS(=O)(=O)CCCCS(=O)(=O)OCC1COC(=O)O1.
What is the InChIKey of 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate?
The InChIKey is KSPGVACZSPCMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O12S2/c1-10(24-12(14)20-2)7-22-26(16,17)5-3-4-6-27(18,19)23-9-11-8-21-13(15)25-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate?
4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate has a molecular weight of 434.44 g/mol, XLogP of 0.17, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate is sourced from PubChem (CID 139420621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).