sodium (13-methyl-12-oxotetradec-13-enyl) sulfate

C15H27NaO5S — CID 102095698

IUPACsodium (13-methyl-12-oxotetradec-13-enyl) sulfate
SMILESC=C(C)C(=O)CCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H28O5S.Na/c1-14(2)15(16)12-10-8-6-4-3-5-7-9-11-13-20-21(17,18)19;/h1,3-13H2,2H3,(H,17,18,19);/q;+1/p-1
InChIKeyUBKVOHYEPNAFJU-UHFFFAOYSA-M
MW342.43 g/mol
LogP0.51
Rot. Bonds14

About sodium (13-methyl-12-oxotetradec-13-enyl) sulfate

sodium (13-methyl-12-oxotetradec-13-enyl) sulfate (PubChem CID 102095698) has the molecular formula C15H27NaO5S and a molecular weight of 342.43 g/mol. Its IUPAC name is sodium (13-methyl-12-oxotetradec-13-enyl) sulfate.

Molecular Properties

Compound Namesodium (13-methyl-12-oxotetradec-13-enyl) sulfate
PubChem CID102095698
Molecular FormulaC15H27NaO5S
Molecular Weight342.43 g/mol
Exact Mass342.15
IUPAC Namesodium (13-methyl-12-oxotetradec-13-enyl) sulfate
SMILESC=C(C)C(=O)CCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H28O5S.Na/c1-14(2)15(16)12-10-8-6-4-3-5-7-9-11-13-20-21(17,18)19;/h1,3-13H2,2H3,(H,17,18,19);/q;+1/p-1
InChIKeyUBKVOHYEPNAFJU-UHFFFAOYSA-M
XLogP0.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (13-methyl-12-oxotetradec-13-enyl) sulfate?
The IUPAC name of sodium (13-methyl-12-oxotetradec-13-enyl) sulfate (CID 102095698) is sodium (13-methyl-12-oxotetradec-13-enyl) sulfate.
What is the SMILES notation for sodium (13-methyl-12-oxotetradec-13-enyl) sulfate?
The canonical SMILES for sodium (13-methyl-12-oxotetradec-13-enyl) sulfate is C=C(C)C(=O)CCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (13-methyl-12-oxotetradec-13-enyl) sulfate?
The InChIKey is UBKVOHYEPNAFJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O5S.Na/c1-14(2)15(16)12-10-8-6-4-3-5-7-9-11-13-20-21(17,18)19;/h1,3-13H2,2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium (13-methyl-12-oxotetradec-13-enyl) sulfate?
sodium (13-methyl-12-oxotetradec-13-enyl) sulfate has a molecular weight of 342.43 g/mol, XLogP of 0.51, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (13-methyl-12-oxotetradec-13-enyl) sulfate is sourced from PubChem (CID 102095698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).