sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate

C34H67NaO4S — CID 101288574

IUPACsodium [(E)-2-hexadecyloctadec-3-enyl] sulfate
SMILESCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H68O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(33-38-39(35,36)37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29,31,34H,3-28,30,32-33H2,1-2H3,(H,35,36,37);/q;+1/p-1/b31-29+;
InChIKeyGBANLQYDMQJNPB-QDDHFQMKSA-M
MW594.96 g/mol
LogP8.60
Rot. Bonds32

About sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate

sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate (PubChem CID 101288574) has the molecular formula C34H67NaO4S and a molecular weight of 594.96 g/mol. Its IUPAC name is sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-2-hexadecyloctadec-3-enyl] sulfate
PubChem CID101288574
Molecular FormulaC34H67NaO4S
Molecular Weight594.96 g/mol
Exact Mass594.47
IUPAC Namesodium [(E)-2-hexadecyloctadec-3-enyl] sulfate
SMILESCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H68O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(33-38-39(35,36)37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29,31,34H,3-28,30,32-33H2,1-2H3,(H,35,36,37);/q;+1/p-1/b31-29+;
InChIKeyGBANLQYDMQJNPB-QDDHFQMKSA-M
XLogP8.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.96
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate 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 2-[(E)-non-1-enyl]dodecyl sulfate
CID 101290418
sodium [(E)-2-hexylhexadec-3-enyl] sulfate
CID 101289384
sodium [(E)-2-hexylhenicos-3-enyl] sulfate
CID 101289404
sodium [(E)-2-nonylicos-3-enyl] sulfate
CID 101289060
sodium [(E)-2-heptadecyldocos-3-enyl] sulfate
CID 101288614
sodium [(E)-2-nonyltridec-3-enyl] sulfate
CID 101289032
sodium [(E)-2-hexyltricos-3-enyl] sulfate
CID 101289412
sodium [(E)-2-decyltricos-3-enyl] sulfate
CID 101289124
sodium [(E)-2-dodecyltetradec-3-enyl] sulfate
CID 101289180
sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate
CID 101290394
sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate
CID 101290334
potassium [(E)-2-tridecyltricos-3-enyl] sulfate
CID 101288496

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate?
The IUPAC name of sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate (CID 101288574) is sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate.
What is the SMILES notation for sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate?
The canonical SMILES for sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate is CCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate?
The InChIKey is GBANLQYDMQJNPB-QDDHFQMKSA-M. The full InChI is InChI=1S/C34H68O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(33-38-39(35,36)37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29,31,34H,3-28,30,32-33H2,1-2H3,(H,35,36,37);/q;+1/p-1/b31-29+;.
What are the key properties of sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate?
sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate has a molecular weight of 594.96 g/mol, XLogP of 8.60, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate is sourced from PubChem (CID 101288574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).