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

C40H79KO4S — CID 101288616

IUPACpotassium [(E)-2-heptadecyltricos-3-enyl] sulfate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C40H80O4S.K/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-40(39-44-45(41,42)43)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2;/h36,38,40H,3-35,37,39H2,1-2H3,(H,41,42,43);/q;+1/p-1/b38-36+;
InChIKeyLIFCAUQYSXQBSQ-NBVLWSOESA-M
MW695.23 g/mol
LogP10.94
Rot. Bonds38

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

potassium [(E)-2-heptadecyltricos-3-enyl] sulfate (PubChem CID 101288616) has the molecular formula C40H79KO4S and a molecular weight of 695.23 g/mol. Its IUPAC name is potassium [(E)-2-heptadecyltricos-3-enyl] sulfate.

Molecular Properties

Compound Namepotassium [(E)-2-heptadecyltricos-3-enyl] sulfate
PubChem CID101288616
Molecular FormulaC40H79KO4S
Molecular Weight695.23 g/mol
Exact Mass694.53
IUPAC Namepotassium [(E)-2-heptadecyltricos-3-enyl] sulfate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C40H80O4S.K/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-40(39-44-45(41,42)43)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2;/h36,38,40H,3-35,37,39H2,1-2H3,(H,41,42,43);/q;+1/p-1/b38-36+;
InChIKeyLIFCAUQYSXQBSQ-NBVLWSOESA-M
XLogP10.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.23
LogP ≤ 510.94
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-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-heptadecyltricos-3-enyl] sulfate?
The IUPAC name of potassium [(E)-2-heptadecyltricos-3-enyl] sulfate (CID 101288616) is potassium [(E)-2-heptadecyltricos-3-enyl] sulfate.
What is the SMILES notation for potassium [(E)-2-heptadecyltricos-3-enyl] sulfate?
The canonical SMILES for potassium [(E)-2-heptadecyltricos-3-enyl] sulfate is CCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium [(E)-2-heptadecyltricos-3-enyl] sulfate?
The InChIKey is LIFCAUQYSXQBSQ-NBVLWSOESA-M. The full InChI is InChI=1S/C40H80O4S.K/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-40(39-44-45(41,42)43)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2;/h36,38,40H,3-35,37,39H2,1-2H3,(H,41,42,43);/q;+1/p-1/b38-36+;.
What are the key properties of potassium [(E)-2-heptadecyltricos-3-enyl] sulfate?
potassium [(E)-2-heptadecyltricos-3-enyl] sulfate has a molecular weight of 695.23 g/mol, XLogP of 10.94, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(E)-2-heptadecyltricos-3-enyl] sulfate is sourced from PubChem (CID 101288616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).