sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate

C25H49NaO4S — CID 101290394

IUPACsodium 2-[(E)-oct-1-enyl]heptadecyl sulfate
SMILESCCCCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H50O4S.Na/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25(24-29-30(26,27)28)22-20-18-10-8-6-4-2;/h20,22,25H,3-19,21,23-24H2,1-2H3,(H,26,27,28);/q;+1/p-1/b22-20+;
InChIKeyOGTLRBRRSPCAPJ-QPNALZDCSA-M
MW468.72 g/mol
LogP5.09
Rot. Bonds23

About sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate

sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate (PubChem CID 101290394) has the molecular formula C25H49NaO4S and a molecular weight of 468.72 g/mol. Its IUPAC name is sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate.

Molecular Properties

Compound Namesodium 2-[(E)-oct-1-enyl]heptadecyl sulfate
PubChem CID101290394
Molecular FormulaC25H49NaO4S
Molecular Weight468.72 g/mol
Exact Mass468.32
IUPAC Namesodium 2-[(E)-oct-1-enyl]heptadecyl sulfate
SMILESCCCCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H50O4S.Na/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25(24-29-30(26,27)28)22-20-18-10-8-6-4-2;/h20,22,25H,3-19,21,23-24H2,1-2H3,(H,26,27,28);/q;+1/p-1/b22-20+;
InChIKeyOGTLRBRRSPCAPJ-QPNALZDCSA-M
XLogP5.09
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 55.09
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-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)-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 2-[(E)-oct-1-enyl]heptadecyl sulfate?
The IUPAC name of sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate (CID 101290394) is sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate.
What is the SMILES notation for sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate?
The canonical SMILES for sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate is CCCCCC/C=C/C(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate?
The InChIKey is OGTLRBRRSPCAPJ-QPNALZDCSA-M. The full InChI is InChI=1S/C25H50O4S.Na/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25(24-29-30(26,27)28)22-20-18-10-8-6-4-2;/h20,22,25H,3-19,21,23-24H2,1-2H3,(H,26,27,28);/q;+1/p-1/b22-20+;.
What are the key properties of sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate?
sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate has a molecular weight of 468.72 g/mol, XLogP of 5.09, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(E)-oct-1-enyl]heptadecyl sulfate is sourced from PubChem (CID 101290394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).