sodium 3-ethoxycarbonyl-3-sulfononanoate

C12H21NaO7S — CID 158316955

IUPACsodium 3-ethoxycarbonyl-3-sulfononanoate
SMILESCCCCCCC(CC(=O)[O-])(C(=O)OCC)S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c1-3-5-6-7-8-12(9-10(13)14,20(16,17)18)11(15)19-4-2;/h3-9H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyGOJIVEJYCRJCBR-UHFFFAOYSA-M
MW332.35 g/mol
LogP-2.71
Rot. Bonds10

About sodium 3-ethoxycarbonyl-3-sulfononanoate

sodium 3-ethoxycarbonyl-3-sulfononanoate (PubChem CID 158316955) has the molecular formula C12H21NaO7S and a molecular weight of 332.35 g/mol. Its IUPAC name is sodium 3-ethoxycarbonyl-3-sulfononanoate.

Molecular Properties

Compound Namesodium 3-ethoxycarbonyl-3-sulfononanoate
PubChem CID158316955
Molecular FormulaC12H21NaO7S
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Namesodium 3-ethoxycarbonyl-3-sulfononanoate
SMILESCCCCCCC(CC(=O)[O-])(C(=O)OCC)S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c1-3-5-6-7-8-12(9-10(13)14,20(16,17)18)11(15)19-4-2;/h3-9H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyGOJIVEJYCRJCBR-UHFFFAOYSA-M
XLogP-2.71
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 3-ethoxycarbonyl-3-sulfononanoate with MolForge

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

Launch Full Analysis

Related Compounds

sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
2-octyl-2-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
sodium 3-octyl-3-sulfooxycarbonylundecanoate
CID 87157705
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
CID 87600511
CID 87600511
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
CID 89051581
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
2-decyl-2-sulfobutanedioic acid
CID 19078855
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxycarbonyl-3-sulfononanoate?
The IUPAC name of sodium 3-ethoxycarbonyl-3-sulfononanoate (CID 158316955) is sodium 3-ethoxycarbonyl-3-sulfononanoate.
What is the SMILES notation for sodium 3-ethoxycarbonyl-3-sulfononanoate?
The canonical SMILES for sodium 3-ethoxycarbonyl-3-sulfononanoate is CCCCCCC(CC(=O)[O-])(C(=O)OCC)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-ethoxycarbonyl-3-sulfononanoate?
The InChIKey is GOJIVEJYCRJCBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O7S.Na/c1-3-5-6-7-8-12(9-10(13)14,20(16,17)18)11(15)19-4-2;/h3-9H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 3-ethoxycarbonyl-3-sulfononanoate?
sodium 3-ethoxycarbonyl-3-sulfononanoate has a molecular weight of 332.35 g/mol, XLogP of -2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxycarbonyl-3-sulfononanoate is sourced from PubChem (CID 158316955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).