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

C18H35NaO3S — CID 23695355

IUPACsodium (Z)-octadec-1-ene-1-sulfonate
SMILESCCCCCCCCCCCCCCCC/C=C\S(=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;/h17-18H,2-16H2,1H3,(H,19,20,21);/q;+1/p-1/b18-17-;
InChIKeySZGKXOCIHKEMHV-YBFBCAGJSA-M
MW354.53 g/mol
LogP2.92
Rot. Bonds16

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

sodium (Z)-octadec-1-ene-1-sulfonate (PubChem CID 23695355) has the molecular formula C18H35NaO3S and a molecular weight of 354.53 g/mol. Its IUPAC name is sodium (Z)-octadec-1-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (Z)-octadec-1-ene-1-sulfonate
PubChem CID23695355
Molecular FormulaC18H35NaO3S
Molecular Weight354.53 g/mol
Exact Mass354.22
IUPAC Namesodium (Z)-octadec-1-ene-1-sulfonate
SMILESCCCCCCCCCCCCCCCC/C=C\S(=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;/h17-18H,2-16H2,1H3,(H,19,20,21);/q;+1/p-1/b18-17-;
InChIKeySZGKXOCIHKEMHV-YBFBCAGJSA-M
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium (Z)-octadec-1-ene-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

Related Compounds

sodium;hydride;oct-1-ene-1-sulfonic acid
CID 173113775
(E)-octadec-1-ene-1-sulfonic acid
CID 6437334
lithium;hydride;tetradec-1-ene-1-sulfonic acid
CID 173398545
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
sodium (Z)-octadec-9-ene-2-sulfonate
CID 175536487
sodium oct-2-ene-1-sulfonate
CID 140570664
disodium;hydride;tetradec-1-enylsulfonyl tetradec-1-ene-1-sulfonate
CID 173209963
sodium [(E)-octadec-1-enyl] sulfate
CID 23682132
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
1-(bromomethylsulfonyl)dec-1-ene
CID 54400319

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-octadec-1-ene-1-sulfonate?
The IUPAC name of sodium (Z)-octadec-1-ene-1-sulfonate (CID 23695355) is sodium (Z)-octadec-1-ene-1-sulfonate.
What is the SMILES notation for sodium (Z)-octadec-1-ene-1-sulfonate?
The canonical SMILES for sodium (Z)-octadec-1-ene-1-sulfonate is CCCCCCCCCCCCCCCC/C=C\S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-octadec-1-ene-1-sulfonate?
The InChIKey is SZGKXOCIHKEMHV-YBFBCAGJSA-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;/h17-18H,2-16H2,1H3,(H,19,20,21);/q;+1/p-1/b18-17-;.
What are the key properties of sodium (Z)-octadec-1-ene-1-sulfonate?
sodium (Z)-octadec-1-ene-1-sulfonate has a molecular weight of 354.53 g/mol, XLogP of 2.92, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-octadec-1-ene-1-sulfonate is sourced from PubChem (CID 23695355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).