disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane

C15H26Na2O16S2 — CID 169428154

IUPACdisodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane
SMILESC.CC(=O)OCC(COC(C)=O)OS(=O)(=O)[O-].CC(=O)OCC(COS(=O)(=O)[O-])OC(C)=O.[Na+].[Na+]
InChIInChI=1S/2C7H12O8S.CH4.2Na/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12;1-5(8)13-3-7(4-14-6(2)9)15-16(10,11)12;;;/h2*7H,3-4H2,1-2H3,(H,10,11,12);1H4;;/q;;;2*+1/p-2
InChIKeyBJEAKYJIUHRXOP-UHFFFAOYSA-L
MW572.47 g/mol
LogP-7.44
Rot. Bonds12

About disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane

disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane (PubChem CID 169428154) has the molecular formula C15H26Na2O16S2 and a molecular weight of 572.47 g/mol. Its IUPAC name is disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane.

Molecular Properties

Compound Namedisodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane
PubChem CID169428154
Molecular FormulaC15H26Na2O16S2
Molecular Weight572.47 g/mol
Exact Mass572.05
IUPAC Namedisodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane
SMILESC.CC(=O)OCC(COC(C)=O)OS(=O)(=O)[O-].CC(=O)OCC(COS(=O)(=O)[O-])OC(C)=O.[Na+].[Na+]
InChIInChI=1S/2C7H12O8S.CH4.2Na/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12;1-5(8)13-3-7(4-14-6(2)9)15-16(10,11)12;;;/h2*7H,3-4H2,1-2H3,(H,10,11,12);1H4;;/q;;;2*+1/p-2
InChIKeyBJEAKYJIUHRXOP-UHFFFAOYSA-L
XLogP-7.44
TPSA238.06 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 5-7.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
2,3-diacetyloxypropyl hydrogen phosphate
CID 22956793
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
[3-acetyloxy-2-(1-acetyloxy-2-fluoroethoxy)propyl] acetate
CID 129214216
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
CID 118586406
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803

Frequently Asked Questions

What is the IUPAC name of disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane?
The IUPAC name of disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane (CID 169428154) is disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane.
What is the SMILES notation for disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane?
The canonical SMILES for disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane is C.CC(=O)OCC(COC(C)=O)OS(=O)(=O)[O-].CC(=O)OCC(COS(=O)(=O)[O-])OC(C)=O.[Na+].[Na+].
What is the InChIKey of disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane?
The InChIKey is BJEAKYJIUHRXOP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12O8S.CH4.2Na/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12;1-5(8)13-3-7(4-14-6(2)9)15-16(10,11)12;;;/h2*7H,3-4H2,1-2H3,(H,10,11,12);1H4;;/q;;;2*+1/p-2.
What are the key properties of disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane?
disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane has a molecular weight of 572.47 g/mol, XLogP of -7.44, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane is sourced from PubChem (CID 169428154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).