sodium 3-octyl-3-sulfooxycarbonylundecanoate

C20H37NaO7S — CID 87157705

IUPACsodium 3-octyl-3-sulfooxycarbonylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)[O-])C(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(17-18(21)22,19(23)27-28(24,25)26)16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyPXJFDSHYVMSARE-UHFFFAOYSA-M
MW444.57 g/mol
LogP0.96
Rot. Bonds18

About sodium 3-octyl-3-sulfooxycarbonylundecanoate

sodium 3-octyl-3-sulfooxycarbonylundecanoate (PubChem CID 87157705) has the molecular formula C20H37NaO7S and a molecular weight of 444.57 g/mol. Its IUPAC name is sodium 3-octyl-3-sulfooxycarbonylundecanoate.

Molecular Properties

Compound Namesodium 3-octyl-3-sulfooxycarbonylundecanoate
PubChem CID87157705
Molecular FormulaC20H37NaO7S
Molecular Weight444.57 g/mol
Exact Mass444.22
IUPAC Namesodium 3-octyl-3-sulfooxycarbonylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)[O-])C(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(17-18(21)22,19(23)27-28(24,25)26)16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyPXJFDSHYVMSARE-UHFFFAOYSA-M
XLogP0.96
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 50.96
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'}

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Related Compounds

sodium 3-ethyl-3-sulfooxycarbonylpentanoate
CID 87553437
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
2-octyl-2-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
calcium;hydride;sulfo octadecanoate
CID 173018133
sodium;2-(methylamino)acetate;sulfo dodecanoate
CID 175707904
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
CID 89051581

Frequently Asked Questions

What is the IUPAC name of sodium 3-octyl-3-sulfooxycarbonylundecanoate?
The IUPAC name of sodium 3-octyl-3-sulfooxycarbonylundecanoate (CID 87157705) is sodium 3-octyl-3-sulfooxycarbonylundecanoate.
What is the SMILES notation for sodium 3-octyl-3-sulfooxycarbonylundecanoate?
The canonical SMILES for sodium 3-octyl-3-sulfooxycarbonylundecanoate is CCCCCCCCC(CCCCCCCC)(CC(=O)[O-])C(=O)OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-octyl-3-sulfooxycarbonylundecanoate?
The InChIKey is PXJFDSHYVMSARE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(17-18(21)22,19(23)27-28(24,25)26)16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 3-octyl-3-sulfooxycarbonylundecanoate?
sodium 3-octyl-3-sulfooxycarbonylundecanoate has a molecular weight of 444.57 g/mol, XLogP of 0.96, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-octyl-3-sulfooxycarbonylundecanoate is sourced from PubChem (CID 87157705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).