lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate

C6H12LiO9PS — CID 156690335

IUPAClithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate
SMILESCCOP(=O)(OCCOS(=O)(=O)[O-])C(=O)OC.[Li+]
InChIInChI=1S/C6H13O9PS.Li/c1-3-13-16(8,6(7)12-2)14-4-5-15-17(9,10)11;/h3-5H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyJILKWPVSUIJOBN-UHFFFAOYSA-M
MW298.13 g/mol
LogP-2.52
Rot. Bonds8

About lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate

lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate (PubChem CID 156690335) has the molecular formula C6H12LiO9PS and a molecular weight of 298.13 g/mol. Its IUPAC name is lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate.

Molecular Properties

Compound Namelithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate
PubChem CID156690335
Molecular FormulaC6H12LiO9PS
Molecular Weight298.13 g/mol
Exact Mass298.01
IUPAC Namelithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate
SMILESCCOP(=O)(OCCOS(=O)(=O)[O-])C(=O)OC.[Li+]
InChIInChI=1S/C6H13O9PS.Li/c1-3-13-16(8,6(7)12-2)14-4-5-15-17(9,10)11;/h3-5H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyJILKWPVSUIJOBN-UHFFFAOYSA-M
XLogP-2.52
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate?
The IUPAC name of lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate (CID 156690335) is lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate.
What is the SMILES notation for lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate?
The canonical SMILES for lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate is CCOP(=O)(OCCOS(=O)(=O)[O-])C(=O)OC.[Li+].
What is the InChIKey of lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate?
The InChIKey is JILKWPVSUIJOBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13O9PS.Li/c1-3-13-16(8,6(7)12-2)14-4-5-15-17(9,10)11;/h3-5H2,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate?
lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate has a molecular weight of 298.13 g/mol, XLogP of -2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[ethoxy(methoxycarbonyl)phosphoryl]oxyethyl sulfate is sourced from PubChem (CID 156690335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).