potassium [(E)-2-nonylheptadec-3-enyl] sulfate

C26H51KO4S — CID 101289046

IUPACpotassium [(E)-2-nonylheptadec-3-enyl] sulfate
SMILESCCCCCCCCCCCCC/C=C/C(CCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C26H52O4S.K/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-10-8-6-4-2;/h22,24,26H,3-21,23,25H2,1-2H3,(H,27,28,29);/q;+1/p-1/b24-22+;
InChIKeyROPNVHXEDSFCPV-HDPAMLMOSA-M
MW498.86 g/mol
LogP5.48
Rot. Bonds24

About potassium [(E)-2-nonylheptadec-3-enyl] sulfate

potassium [(E)-2-nonylheptadec-3-enyl] sulfate (PubChem CID 101289046) has the molecular formula C26H51KO4S and a molecular weight of 498.86 g/mol. Its IUPAC name is potassium [(E)-2-nonylheptadec-3-enyl] sulfate.

Molecular Properties

Compound Namepotassium [(E)-2-nonylheptadec-3-enyl] sulfate
PubChem CID101289046
Molecular FormulaC26H51KO4S
Molecular Weight498.86 g/mol
Exact Mass498.31
IUPAC Namepotassium [(E)-2-nonylheptadec-3-enyl] sulfate
SMILESCCCCCCCCCCCCC/C=C/C(CCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C26H52O4S.K/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-10-8-6-4-2;/h22,24,26H,3-21,23,25H2,1-2H3,(H,27,28,29);/q;+1/p-1/b24-22+;
InChIKeyROPNVHXEDSFCPV-HDPAMLMOSA-M
XLogP5.48
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.86
LogP ≤ 55.48
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

potassium [(E)-2-pentadecyltetracos-3-enyl] sulfate
CID 101288568
potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate
CID 101290613
potassium [(E)-2-heptyltricos-3-enyl] sulfate
CID 101289474
potassium [(E)-2-heptyldodec-3-enyl] sulfate
CID 101289430
potassium [(E)-2-heptyltridec-3-enyl] sulfate
CID 101289434
potassium [(E)-2-heptylpentadec-3-enyl] sulfate
CID 101289442
potassium 2-[(E)-undec-1-enyl]icosyl sulfate
CID 101290549
potassium [(E)-2-heptadecyltricos-3-enyl] sulfate
CID 101288616
potassium [(E)-2-heptyldocos-3-enyl] sulfate
CID 101289470
potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate
CID 101290681
potassium [(E)-2-tridecyltricos-3-enyl] sulfate
CID 101288496
sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate
CID 101290334

Frequently Asked Questions

What is the IUPAC name of potassium [(E)-2-nonylheptadec-3-enyl] sulfate?
The IUPAC name of potassium [(E)-2-nonylheptadec-3-enyl] sulfate (CID 101289046) is potassium [(E)-2-nonylheptadec-3-enyl] sulfate.
What is the SMILES notation for potassium [(E)-2-nonylheptadec-3-enyl] sulfate?
The canonical SMILES for potassium [(E)-2-nonylheptadec-3-enyl] sulfate is CCCCCCCCCCCCC/C=C/C(CCCCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium [(E)-2-nonylheptadec-3-enyl] sulfate?
The InChIKey is ROPNVHXEDSFCPV-HDPAMLMOSA-M. The full InChI is InChI=1S/C26H52O4S.K/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-10-8-6-4-2;/h22,24,26H,3-21,23,25H2,1-2H3,(H,27,28,29);/q;+1/p-1/b24-22+;.
What are the key properties of potassium [(E)-2-nonylheptadec-3-enyl] sulfate?
potassium [(E)-2-nonylheptadec-3-enyl] sulfate has a molecular weight of 498.86 g/mol, XLogP of 5.48, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(E)-2-nonylheptadec-3-enyl] sulfate is sourced from PubChem (CID 101289046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).