sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate

C10H17NaO7S — CID 162126132

IUPACsodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate
SMILESCCOC(=O)C(CCCS(=O)(=O)[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C10H18O7S.Na/c1-3-16-9(11)8(10(12)17-4-2)6-5-7-18(13,14)15;/h8H,3-7H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyZIBACJQTUJVCDS-UHFFFAOYSA-M
MW304.30 g/mol
LogP-2.94
Rot. Bonds8

About sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate

sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate (PubChem CID 162126132) has the molecular formula C10H17NaO7S and a molecular weight of 304.30 g/mol. Its IUPAC name is sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate.

Molecular Properties

Compound Namesodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate
PubChem CID162126132
Molecular FormulaC10H17NaO7S
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC Namesodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate
SMILESCCOC(=O)C(CCCS(=O)(=O)[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C10H18O7S.Na/c1-3-16-9(11)8(10(12)17-4-2)6-5-7-18(13,14)15;/h8H,3-7H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyZIBACJQTUJVCDS-UHFFFAOYSA-M
XLogP-2.94
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-Ethoxy-5-(ethoxycarbonyl)-6-oxo-1-hexanesulfonic acid
CID 407192
Sodium 6-ethoxy-5-ethoxycarbonyl-6-oxohexane-1-sulfonic acid
CID 24180922
Sodium 5-methoxy-4-methoxycarbonyl-5-oxopentane-1-sulfonate
CID 88281050
Methyl 4-methoxysulfonyl-2-methylpentanoate
CID 89806141
4-(2-Methylpentoxy)-4-oxobutane-1-sulfinate
CID 90716996
5-(2-Methylbutoxy)-5-oxopentane-1-sulfinate
CID 90955798
5-(2-Methylpentoxy)-5-oxopentane-1-sulfinate
CID 91041618
5-(4-Methylpentoxy)-5-oxopentane-1-sulfinate
CID 91042585
5-(3-Methylbutoxy)-5-oxopentane-1-sulfinate
CID 91063386
4-(4-Methylpentoxy)-4-oxobutane-1-sulfinate
CID 91250622
4-Ethoxy-3-ethoxycarbonyl-4-oxobutane-1-sulfinate
CID 117646617
Ethyl 2-(1-ethylsulfonyloxycyclopropyl)acetate
CID 129239962

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate?
The IUPAC name of sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate (CID 162126132) is sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate.
What is the SMILES notation for sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate?
The canonical SMILES for sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate is CCOC(=O)C(CCCS(=O)(=O)[O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate?
The InChIKey is ZIBACJQTUJVCDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O7S.Na/c1-3-16-9(11)8(10(12)17-4-2)6-5-7-18(13,14)15;/h8H,3-7H2,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate?
sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate has a molecular weight of 304.30 g/mol, XLogP of -2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate is sourced from PubChem (CID 162126132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).