sodium [(E)-octadec-1-enyl] sulfate

C18H35NaO4S — CID 23682132

IUPACsodium [(E)-octadec-1-enyl] sulfate
SMILESCCCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h17-18H,2-16H2,1H3,(H,19,20,21);/q;+1/p-1/b18-17+;
InChIKeyROTSZVLHDPCZOE-ZAGWXBKKSA-M
MW370.53 g/mol
LogP2.85
Rot. Bonds17

About sodium [(E)-octadec-1-enyl] sulfate

sodium [(E)-octadec-1-enyl] sulfate (PubChem CID 23682132) has the molecular formula C18H35NaO4S and a molecular weight of 370.53 g/mol. Its IUPAC name is sodium [(E)-octadec-1-enyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-octadec-1-enyl] sulfate
PubChem CID23682132
Molecular FormulaC18H35NaO4S
Molecular Weight370.53 g/mol
Exact Mass370.22
IUPAC Namesodium [(E)-octadec-1-enyl] sulfate
SMILESCCCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h17-18H,2-16H2,1H3,(H,19,20,21);/q;+1/p-1/b18-17+;
InChIKeyROTSZVLHDPCZOE-ZAGWXBKKSA-M
XLogP2.85
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

calcium bis([(E)-heptadec-1-enyl] sulfate)
CID 101286801
calcium bis([(E)-tetradec-1-enyl] sulfate)
CID 101286792
sodium [(E)-hex-1-enyl] sulfate
CID 101286764
sodium docosa-1,3-dienyl sulfate
CID 74086116
sodium [(1E,3E)-icosa-1,3-dienyl] sulfate
CID 23682122
bis[(E)-hept-1-enyl] sulfate
CID 101286727
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
sodium oct-2-ene-1-sulfonate
CID 140570664
hex-1-enyl methanesulfonate
CID 74392434
sodium hexadec-9-enoyl sulfate
CID 173151539

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-octadec-1-enyl] sulfate?
The IUPAC name of sodium [(E)-octadec-1-enyl] sulfate (CID 23682132) is sodium [(E)-octadec-1-enyl] sulfate.
What is the SMILES notation for sodium [(E)-octadec-1-enyl] sulfate?
The canonical SMILES for sodium [(E)-octadec-1-enyl] sulfate is CCCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(E)-octadec-1-enyl] sulfate?
The InChIKey is ROTSZVLHDPCZOE-ZAGWXBKKSA-M. The full InChI is InChI=1S/C18H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(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 [(E)-octadec-1-enyl] sulfate?
sodium [(E)-octadec-1-enyl] sulfate has a molecular weight of 370.53 g/mol, XLogP of 2.85, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-octadec-1-enyl] sulfate is sourced from PubChem (CID 23682132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).