sodium [(E)-2-heptadecyldocos-3-enyl] sulfate

C39H77NaO4S — CID 101288614

IUPACsodium [(E)-2-heptadecyldocos-3-enyl] sulfate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C39H78O4S.Na/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;/h35,37,39H,3-34,36,38H2,1-2H3,(H,40,41,42);/q;+1/p-1/b37-35+;
InChIKeyIAFULVSMFFCCCO-MPLDHVFBSA-M
MW665.10 g/mol
LogP10.55
Rot. Bonds37

About sodium [(E)-2-heptadecyldocos-3-enyl] sulfate

sodium [(E)-2-heptadecyldocos-3-enyl] sulfate (PubChem CID 101288614) has the molecular formula C39H77NaO4S and a molecular weight of 665.10 g/mol. Its IUPAC name is sodium [(E)-2-heptadecyldocos-3-enyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-2-heptadecyldocos-3-enyl] sulfate
PubChem CID101288614
Molecular FormulaC39H77NaO4S
Molecular Weight665.10 g/mol
Exact Mass664.54
IUPAC Namesodium [(E)-2-heptadecyldocos-3-enyl] sulfate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C39H78O4S.Na/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;/h35,37,39H,3-34,36,38H2,1-2H3,(H,40,41,42);/q;+1/p-1/b37-35+;
InChIKeyIAFULVSMFFCCCO-MPLDHVFBSA-M
XLogP10.55
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.10
LogP ≤ 510.55
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-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)-oct-1-enyl]heptadecyl sulfate
CID 101290394
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 [(E)-2-heptadecyldocos-3-enyl] sulfate?
The IUPAC name of sodium [(E)-2-heptadecyldocos-3-enyl] sulfate (CID 101288614) is sodium [(E)-2-heptadecyldocos-3-enyl] sulfate.
What is the SMILES notation for sodium [(E)-2-heptadecyldocos-3-enyl] sulfate?
The canonical SMILES for sodium [(E)-2-heptadecyldocos-3-enyl] sulfate is CCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(E)-2-heptadecyldocos-3-enyl] sulfate?
The InChIKey is IAFULVSMFFCCCO-MPLDHVFBSA-M. The full InChI is InChI=1S/C39H78O4S.Na/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;/h35,37,39H,3-34,36,38H2,1-2H3,(H,40,41,42);/q;+1/p-1/b37-35+;.
What are the key properties of sodium [(E)-2-heptadecyldocos-3-enyl] sulfate?
sodium [(E)-2-heptadecyldocos-3-enyl] sulfate has a molecular weight of 665.10 g/mol, XLogP of 10.55, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-2-heptadecyldocos-3-enyl] sulfate is sourced from PubChem (CID 101288614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).