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

C22H43NaO4S — CID 101289384

IUPACsodium [(E)-2-hexylhexadec-3-enyl] sulfate
SMILESCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H44O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22(19-17-8-6-4-2)21-26-27(23,24)25;/h18,20,22H,3-17,19,21H2,1-2H3,(H,23,24,25);/q;+1/p-1/b20-18+;
InChIKeyIZNVYXPCDIOIQP-KPJFUTMLSA-M
MW426.64 g/mol
LogP3.92
Rot. Bonds20

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

sodium [(E)-2-hexylhexadec-3-enyl] sulfate (PubChem CID 101289384) has the molecular formula C22H43NaO4S and a molecular weight of 426.64 g/mol. Its IUPAC name is sodium [(E)-2-hexylhexadec-3-enyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-2-hexylhexadec-3-enyl] sulfate
PubChem CID101289384
Molecular FormulaC22H43NaO4S
Molecular Weight426.64 g/mol
Exact Mass426.28
IUPAC Namesodium [(E)-2-hexylhexadec-3-enyl] sulfate
SMILESCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H44O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22(19-17-8-6-4-2)21-26-27(23,24)25;/h18,20,22H,3-17,19,21H2,1-2H3,(H,23,24,25);/q;+1/p-1/b20-18+;
InChIKeyIZNVYXPCDIOIQP-KPJFUTMLSA-M
XLogP3.92
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 53.92
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'}

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Related Compounds

sodium [(E)-2-hexadecyloctadec-3-enyl] sulfate
CID 101288574
sodium 2-[(E)-non-1-enyl]dodecyl sulfate
CID 101290418
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-hexylhexadec-3-enyl] sulfate?
The IUPAC name of sodium [(E)-2-hexylhexadec-3-enyl] sulfate (CID 101289384) is sodium [(E)-2-hexylhexadec-3-enyl] sulfate.
What is the SMILES notation for sodium [(E)-2-hexylhexadec-3-enyl] sulfate?
The canonical SMILES for sodium [(E)-2-hexylhexadec-3-enyl] sulfate is CCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(E)-2-hexylhexadec-3-enyl] sulfate?
The InChIKey is IZNVYXPCDIOIQP-KPJFUTMLSA-M. The full InChI is InChI=1S/C22H44O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22(19-17-8-6-4-2)21-26-27(23,24)25;/h18,20,22H,3-17,19,21H2,1-2H3,(H,23,24,25);/q;+1/p-1/b20-18+;.
What are the key properties of sodium [(E)-2-hexylhexadec-3-enyl] sulfate?
sodium [(E)-2-hexylhexadec-3-enyl] sulfate has a molecular weight of 426.64 g/mol, XLogP of 3.92, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-2-hexylhexadec-3-enyl] sulfate is sourced from PubChem (CID 101289384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).