potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate

C37H73KO4S — CID 101290681

IUPACpotassium 2-[(E)-heptadec-1-enyl]icosyl sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C37H74O4S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40);/q;+1/p-1/b34-32+;
InChIKeyDPYFQVSOBNVZCT-FSTCSSKCSA-M
MW653.15 g/mol
LogP9.77
Rot. Bonds35

About potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate

potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate (PubChem CID 101290681) has the molecular formula C37H73KO4S and a molecular weight of 653.15 g/mol. Its IUPAC name is potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate.

Molecular Properties

Compound Namepotassium 2-[(E)-heptadec-1-enyl]icosyl sulfate
PubChem CID101290681
Molecular FormulaC37H73KO4S
Molecular Weight653.15 g/mol
Exact Mass652.49
IUPAC Namepotassium 2-[(E)-heptadec-1-enyl]icosyl sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C37H74O4S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40);/q;+1/p-1/b34-32+;
InChIKeyDPYFQVSOBNVZCT-FSTCSSKCSA-M
XLogP9.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 59.77
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 [(E)-2-nonylheptadec-3-enyl] sulfate
CID 101289046
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 [(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 2-[(E)-heptadec-1-enyl]icosyl sulfate?
The IUPAC name of potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate (CID 101290681) is potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate.
What is the SMILES notation for potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate?
The canonical SMILES for potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate is CCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate?
The InChIKey is DPYFQVSOBNVZCT-FSTCSSKCSA-M. The full InChI is InChI=1S/C37H74O4S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40);/q;+1/p-1/b34-32+;.
What are the key properties of potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate?
potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate has a molecular weight of 653.15 g/mol, XLogP of 9.77, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate is sourced from PubChem (CID 101290681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).