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

C26H51NaO4S — CID 101289180

IUPACsodium [(E)-2-dodecyltetradec-3-enyl] sulfate
SMILESCCCCCCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C26H52O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-30-31(27,28)29)24-22-20-18-16-14-12-10-8-6-4-2;/h21,23,26H,3-20,22,24-25H2,1-2H3,(H,27,28,29);/q;+1/p-1/b23-21+;
InChIKeyZQVZPBGTOPAKBK-FKWCIMQXSA-M
MW482.75 g/mol
LogP5.48
Rot. Bonds24

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

sodium [(E)-2-dodecyltetradec-3-enyl] sulfate (PubChem CID 101289180) has the molecular formula C26H51NaO4S and a molecular weight of 482.75 g/mol. Its IUPAC name is sodium [(E)-2-dodecyltetradec-3-enyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-2-dodecyltetradec-3-enyl] sulfate
PubChem CID101289180
Molecular FormulaC26H51NaO4S
Molecular Weight482.75 g/mol
Exact Mass482.34
IUPAC Namesodium [(E)-2-dodecyltetradec-3-enyl] sulfate
SMILESCCCCCCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C26H52O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-30-31(27,28)29)24-22-20-18-16-14-12-10-8-6-4-2;/h21,23,26H,3-20,22,24-25H2,1-2H3,(H,27,28,29);/q;+1/p-1/b23-21+;
InChIKeyZQVZPBGTOPAKBK-FKWCIMQXSA-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 ≤ 500482.75
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

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-heptadecyldocos-3-enyl] sulfate
CID 101288614
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 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-dodecyltetradec-3-enyl] sulfate?
The IUPAC name of sodium [(E)-2-dodecyltetradec-3-enyl] sulfate (CID 101289180) is sodium [(E)-2-dodecyltetradec-3-enyl] sulfate.
What is the SMILES notation for sodium [(E)-2-dodecyltetradec-3-enyl] sulfate?
The canonical SMILES for sodium [(E)-2-dodecyltetradec-3-enyl] sulfate is CCCCCCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(E)-2-dodecyltetradec-3-enyl] sulfate?
The InChIKey is ZQVZPBGTOPAKBK-FKWCIMQXSA-M. The full InChI is InChI=1S/C26H52O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-30-31(27,28)29)24-22-20-18-16-14-12-10-8-6-4-2;/h21,23,26H,3-20,22,24-25H2,1-2H3,(H,27,28,29);/q;+1/p-1/b23-21+;.
What are the key properties of sodium [(E)-2-dodecyltetradec-3-enyl] sulfate?
sodium [(E)-2-dodecyltetradec-3-enyl] sulfate has a molecular weight of 482.75 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 sodium [(E)-2-dodecyltetradec-3-enyl] sulfate is sourced from PubChem (CID 101289180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).