[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate

C39H78O4S — CID 101288593

IUPAC[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C39H78O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h35,37,39H,3-34,36,38H2,1-2H3,(H,40,41,42)/b37-35+
InChIKeySRJWTJWMGNDBCH-MHAUTQJVSA-N
MW643.12 g/mol
LogP13.89
Rot. Bonds37

About [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate

[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate (PubChem CID 101288593) has the molecular formula C39H78O4S and a molecular weight of 643.12 g/mol. Its IUPAC name is [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate
PubChem CID101288593
Molecular FormulaC39H78O4S
Molecular Weight643.12 g/mol
Exact Mass642.56
IUPAC Name[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C39H78O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h35,37,39H,3-34,36,38H2,1-2H3,(H,40,41,42)/b37-35+
InChIKeySRJWTJWMGNDBCH-MHAUTQJVSA-N
XLogP13.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.12
LogP ≤ 513.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[(E)-2-hexyltetradec-3-enyl] hydrogen sulfate
CID 101289375
[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate
CID 101289239
[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate
CID 101288533
2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate
CID 101290670
[(E)-2-octyldocos-3-enyl] hydrogen sulfate
CID 101289011
[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate
CID 101288589
2-[(E)-octadec-1-enyl]henicosyl hydrogen sulfate
CID 101290694
2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate
CID 101290682
2-[(E)-tridec-1-enyl]icosyl hydrogen sulfate
CID 101290610
2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate
CID 101290349
2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate
CID 101290285
2-[(E)-hex-1-enyl]icosyl hydrogen sulfate
CID 101290305

Frequently Asked Questions

What is the IUPAC name of [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate?
The IUPAC name of [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate (CID 101288593) is [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate?
The InChIKey is SRJWTJWMGNDBCH-MHAUTQJVSA-N. The full InChI is InChI=1S/C39H78O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h35,37,39H,3-34,36,38H2,1-2H3,(H,40,41,42)/b37-35+.
What are the key properties of [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate?
[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate has a molecular weight of 643.12 g/mol, XLogP of 13.89, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate is sourced from PubChem (CID 101288593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).