sodium 11-sulfanylundecanoate

C11H21NaO2S — CID 87675891

IUPACsodium 11-sulfanylundecanoate
SMILESO=C([O-])CCCCCCCCCCS.[Na+]
InChIInChI=1S/C11H22O2S.Na/c12-11(13)9-7-5-3-1-2-4-6-8-10-14;/h14H,1-10H2,(H,12,13);/q;+1/p-1
InChIKeyFWLVVYODLIHLDH-UHFFFAOYSA-M
MW240.34 g/mol
LogP-0.82
Rot. Bonds10

About sodium 11-sulfanylundecanoate

sodium 11-sulfanylundecanoate (PubChem CID 87675891) has the molecular formula C11H21NaO2S and a molecular weight of 240.34 g/mol. Its IUPAC name is sodium 11-sulfanylundecanoate.

Molecular Properties

Compound Namesodium 11-sulfanylundecanoate
PubChem CID87675891
Molecular FormulaC11H21NaO2S
Molecular Weight240.34 g/mol
Exact Mass240.12
IUPAC Namesodium 11-sulfanylundecanoate
SMILESO=C([O-])CCCCCCCCCCS.[Na+]
InChIInChI=1S/C11H22O2S.Na/c12-11(13)9-7-5-3-1-2-4-6-8-10-14;/h14H,1-10H2,(H,12,13);/q;+1/p-1
InChIKeyFWLVVYODLIHLDH-UHFFFAOYSA-M
XLogP-0.82
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 11-sulfanylundecanoate?
The IUPAC name of sodium 11-sulfanylundecanoate (CID 87675891) is sodium 11-sulfanylundecanoate.
What is the SMILES notation for sodium 11-sulfanylundecanoate?
The canonical SMILES for sodium 11-sulfanylundecanoate is O=C([O-])CCCCCCCCCCS.[Na+].
What is the InChIKey of sodium 11-sulfanylundecanoate?
The InChIKey is FWLVVYODLIHLDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O2S.Na/c12-11(13)9-7-5-3-1-2-4-6-8-10-14;/h14H,1-10H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 11-sulfanylundecanoate?
sodium 11-sulfanylundecanoate has a molecular weight of 240.34 g/mol, XLogP of -0.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 11-sulfanylundecanoate is sourced from PubChem (CID 87675891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).