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

C6H11NaO4S — CID 101286764

IUPACsodium [(E)-hex-1-enyl] sulfate
SMILESCCCC/C=C/OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h5-6H,2-4H2,1H3,(H,7,8,9);/q;+1/p-1/b6-5+;
InChIKeyGQESTIQTCIDDSP-IPZCTEOASA-M
MW202.21 g/mol
LogP-1.83
Rot. Bonds5

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

sodium [(E)-hex-1-enyl] sulfate (PubChem CID 101286764) has the molecular formula C6H11NaO4S and a molecular weight of 202.21 g/mol. Its IUPAC name is sodium [(E)-hex-1-enyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-hex-1-enyl] sulfate
PubChem CID101286764
Molecular FormulaC6H11NaO4S
Molecular Weight202.21 g/mol
Exact Mass202.03
IUPAC Namesodium [(E)-hex-1-enyl] sulfate
SMILESCCCC/C=C/OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h5-6H,2-4H2,1H3,(H,7,8,9);/q;+1/p-1/b6-5+;
InChIKeyGQESTIQTCIDDSP-IPZCTEOASA-M
XLogP-1.83
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.83
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'}

Analyze sodium [(E)-hex-1-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 [(E)-octadec-1-enyl] sulfate
CID 23682132
calcium bis([(E)-heptadec-1-enyl] sulfate)
CID 101286801
calcium bis([(E)-tetradec-1-enyl] sulfate)
CID 101286792
sodium docosa-1,3-dienyl sulfate
CID 74086116
sodium [(1E,3E)-icosa-1,3-dienyl] sulfate
CID 23682122
hex-1-enyl methanesulfonate
CID 74392434
bis[(E)-hept-1-enyl] sulfate
CID 101286727
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
sodium oct-2-ene-1-sulfonate
CID 140570664
pent-1-enyl methanesulfonate
CID 86627662
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-hex-1-enyl] sulfate?
The IUPAC name of sodium [(E)-hex-1-enyl] sulfate (CID 101286764) is sodium [(E)-hex-1-enyl] sulfate.
What is the SMILES notation for sodium [(E)-hex-1-enyl] sulfate?
The canonical SMILES for sodium [(E)-hex-1-enyl] sulfate is CCCC/C=C/OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(E)-hex-1-enyl] sulfate?
The InChIKey is GQESTIQTCIDDSP-IPZCTEOASA-M. The full InChI is InChI=1S/C6H12O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h5-6H,2-4H2,1H3,(H,7,8,9);/q;+1/p-1/b6-5+;.
What are the key properties of sodium [(E)-hex-1-enyl] sulfate?
sodium [(E)-hex-1-enyl] sulfate has a molecular weight of 202.21 g/mol, XLogP of -1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-hex-1-enyl] sulfate is sourced from PubChem (CID 101286764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).