sodium (Z)-octadec-9-ene-1-sulfonate

C18H35NaO3S — CID 23665643

IUPACsodium (Z)-octadec-9-ene-1-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1/b10-9-;
InChIKeyHDRLZNWDSGYGBZ-KVVVOXFISA-M
MW354.53 g/mol
LogP2.57
Rot. Bonds16

About sodium (Z)-octadec-9-ene-1-sulfonate

sodium (Z)-octadec-9-ene-1-sulfonate (PubChem CID 23665643) has the molecular formula C18H35NaO3S and a molecular weight of 354.53 g/mol. Its IUPAC name is sodium (Z)-octadec-9-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (Z)-octadec-9-ene-1-sulfonate
PubChem CID23665643
Molecular FormulaC18H35NaO3S
Molecular Weight354.53 g/mol
Exact Mass354.22
IUPAC Namesodium (Z)-octadec-9-ene-1-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1/b10-9-;
InChIKeyHDRLZNWDSGYGBZ-KVVVOXFISA-M
XLogP2.57
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-octadec-9-ene-1-sulfonate?
The IUPAC name of sodium (Z)-octadec-9-ene-1-sulfonate (CID 23665643) is sodium (Z)-octadec-9-ene-1-sulfonate.
What is the SMILES notation for sodium (Z)-octadec-9-ene-1-sulfonate?
The canonical SMILES for sodium (Z)-octadec-9-ene-1-sulfonate is CCCCCCCC/C=C\CCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-octadec-9-ene-1-sulfonate?
The InChIKey is HDRLZNWDSGYGBZ-KVVVOXFISA-M. The full InChI is InChI=1S/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-octadec-9-ene-1-sulfonate?
sodium (Z)-octadec-9-ene-1-sulfonate has a molecular weight of 354.53 g/mol, XLogP of 2.57, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-octadec-9-ene-1-sulfonate is sourced from PubChem (CID 23665643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).