sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate

C20H37NaO7S — CID 59112508

IUPACsodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate
SMILESCCCCC(CC)CC(=O)OC(C(CC)(CCCC)CC(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-6-10-12-16(8-3)14-17(21)27-19(28(23,24)25)20(9-4,13-11-7-2)15-18(22)26-5;/h16,19H,6-15H2,1-5H3,(H,23,24,25);/q;+1/p-1
InChIKeyCDLZGQKYLAMGHB-UHFFFAOYSA-M
MW444.57 g/mol
LogP1.16
Rot. Bonds15

About sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate

sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate (PubChem CID 59112508) has the molecular formula C20H37NaO7S and a molecular weight of 444.57 g/mol. Its IUPAC name is sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate
PubChem CID59112508
Molecular FormulaC20H37NaO7S
Molecular Weight444.57 g/mol
Exact Mass444.22
IUPAC Namesodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate
SMILESCCCCC(CC)CC(=O)OC(C(CC)(CCCC)CC(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-6-10-12-16(8-3)14-17(21)27-19(28(23,24)25)20(9-4,13-11-7-2)15-18(22)26-5;/h16,19H,6-15H2,1-5H3,(H,23,24,25);/q;+1/p-1
InChIKeyCDLZGQKYLAMGHB-UHFFFAOYSA-M
XLogP1.16
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate?
The IUPAC name of sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate (CID 59112508) is sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate.
What is the SMILES notation for sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate?
The canonical SMILES for sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate is CCCCC(CC)CC(=O)OC(C(CC)(CCCC)CC(=O)OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate?
The InChIKey is CDLZGQKYLAMGHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.Na/c1-6-10-12-16(8-3)14-17(21)27-19(28(23,24)25)20(9-4,13-11-7-2)15-18(22)26-5;/h16,19H,6-15H2,1-5H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate?
sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate has a molecular weight of 444.57 g/mol, XLogP of 1.16, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate is sourced from PubChem (CID 59112508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).