1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate

C18H32O14S2 — CID 91002470

IUPAC1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
SMILESCCCOC(=O)C(CC(=O)OC)S(=O)(=O)OC.CCCOC(=O)CC(C(=O)OC)S(=O)(=O)OC
InChIInChI=1S/2C9H16O7S/c1-4-5-16-8(10)6-7(9(11)14-2)17(12,13)15-3;1-4-5-16-9(11)7(6-8(10)14-2)17(12,13)15-3/h2*7H,4-6H2,1-3H3
InChIKeyKEGXGLNHRUVGPE-UHFFFAOYSA-N
MW536.57 g/mol
LogP-0.31
Rot. Bonds14

About 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate

1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate (PubChem CID 91002470) has the molecular formula C18H32O14S2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
PubChem CID91002470
Molecular FormulaC18H32O14S2
Molecular Weight536.57 g/mol
Exact Mass536.12
IUPAC Name1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
SMILESCCCOC(=O)C(CC(=O)OC)S(=O)(=O)OC.CCCOC(=O)CC(C(=O)OC)S(=O)(=O)OC
InChIInChI=1S/2C9H16O7S/c1-4-5-16-8(10)6-7(9(11)14-2)17(12,13)15-3;1-4-5-16-9(11)7(6-8(10)14-2)17(12,13)15-3/h2*7H,4-6H2,1-3H3
InChIKeyKEGXGLNHRUVGPE-UHFFFAOYSA-N
XLogP-0.31
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate with MolForge

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Related Compounds

sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate
CID 174583962
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
CID 20670459
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
CID 87803052
CID 87803052
disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride
CID 174394139
1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate
CID 118001057
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
dimethyl 2-propoxybutanedioate
CID 551334
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
methyl 3-sulfamoylpentanoate
CID 146609728
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate?
The IUPAC name of 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate (CID 91002470) is 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate?
The canonical SMILES for 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate is CCCOC(=O)C(CC(=O)OC)S(=O)(=O)OC.CCCOC(=O)CC(C(=O)OC)S(=O)(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate?
The InChIKey is KEGXGLNHRUVGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16O7S/c1-4-5-16-8(10)6-7(9(11)14-2)17(12,13)15-3;1-4-5-16-9(11)7(6-8(10)14-2)17(12,13)15-3/h2*7H,4-6H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate?
1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate has a molecular weight of 536.57 g/mol, XLogP of -0.31, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate is sourced from PubChem (CID 91002470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).