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

C27H53NaO4S — CID 101289404

IUPACsodium [(E)-2-hexylhenicos-3-enyl] sulfate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H54O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(24-22-8-6-4-2)26-31-32(28,29)30;/h23,25,27H,3-22,24,26H2,1-2H3,(H,28,29,30);/q;+1/p-1/b25-23+;
InChIKeyNRRJFIMYLWSPLW-PHEASTCWSA-M
MW496.77 g/mol
LogP5.87
Rot. Bonds25

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

sodium [(E)-2-hexylhenicos-3-enyl] sulfate (PubChem CID 101289404) has the molecular formula C27H53NaO4S and a molecular weight of 496.77 g/mol. Its IUPAC name is sodium [(E)-2-hexylhenicos-3-enyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-2-hexylhenicos-3-enyl] sulfate
PubChem CID101289404
Molecular FormulaC27H53NaO4S
Molecular Weight496.77 g/mol
Exact Mass496.36
IUPAC Namesodium [(E)-2-hexylhenicos-3-enyl] sulfate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H54O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(24-22-8-6-4-2)26-31-32(28,29)30;/h23,25,27H,3-22,24,26H2,1-2H3,(H,28,29,30);/q;+1/p-1/b25-23+;
InChIKeyNRRJFIMYLWSPLW-PHEASTCWSA-M
XLogP5.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 55.87
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-hexylhexadec-3-enyl] sulfate
CID 101289384
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-hexylhenicos-3-enyl] sulfate?
The IUPAC name of sodium [(E)-2-hexylhenicos-3-enyl] sulfate (CID 101289404) is sodium [(E)-2-hexylhenicos-3-enyl] sulfate.
What is the SMILES notation for sodium [(E)-2-hexylhenicos-3-enyl] sulfate?
The canonical SMILES for sodium [(E)-2-hexylhenicos-3-enyl] sulfate is CCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(E)-2-hexylhenicos-3-enyl] sulfate?
The InChIKey is NRRJFIMYLWSPLW-PHEASTCWSA-M. The full InChI is InChI=1S/C27H54O4S.Na/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(24-22-8-6-4-2)26-31-32(28,29)30;/h23,25,27H,3-22,24,26H2,1-2H3,(H,28,29,30);/q;+1/p-1/b25-23+;.
What are the key properties of sodium [(E)-2-hexylhenicos-3-enyl] sulfate?
sodium [(E)-2-hexylhenicos-3-enyl] sulfate has a molecular weight of 496.77 g/mol, XLogP of 5.87, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-2-hexylhenicos-3-enyl] sulfate is sourced from PubChem (CID 101289404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).