potassium 2-tridecylpentadecyl sulfate

C28H57KO4S — CID 101287616

IUPACpotassium 2-tridecylpentadecyl sulfate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C28H58O4S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(27-32-33(29,30)31)26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyADYPHEQHJDXNOG-UHFFFAOYSA-M
MW528.93 g/mol
LogP6.49
Rot. Bonds27

About potassium 2-tridecylpentadecyl sulfate

potassium 2-tridecylpentadecyl sulfate (PubChem CID 101287616) has the molecular formula C28H57KO4S and a molecular weight of 528.93 g/mol. Its IUPAC name is potassium 2-tridecylpentadecyl sulfate.

Molecular Properties

Compound Namepotassium 2-tridecylpentadecyl sulfate
PubChem CID101287616
Molecular FormulaC28H57KO4S
Molecular Weight528.93 g/mol
Exact Mass528.36
IUPAC Namepotassium 2-tridecylpentadecyl sulfate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C28H58O4S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(27-32-33(29,30)31)26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyADYPHEQHJDXNOG-UHFFFAOYSA-M
XLogP6.49
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-tetradecyltricosyl sulfate
CID 101287683
potassium 2-heptylicosyl sulfate
CID 101287342
potassium 2-undecyltridecyl sulfate
CID 101287524
potassium 2-octadecyldocosyl sulfate
CID 101289310
calcium bis(2-dodecylpentadecyl sulfate)
CID 101287579
sodium 2-tetradecyltricosyl sulfate
CID 101287685
calcium bis(2-hexyloctyl sulfate)
CID 101287238
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
sodium 2-hexadecyldocosyl sulfate
CID 101289268
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341

Frequently Asked Questions

What is the IUPAC name of potassium 2-tridecylpentadecyl sulfate?
The IUPAC name of potassium 2-tridecylpentadecyl sulfate (CID 101287616) is potassium 2-tridecylpentadecyl sulfate.
What is the SMILES notation for potassium 2-tridecylpentadecyl sulfate?
The canonical SMILES for potassium 2-tridecylpentadecyl sulfate is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-tridecylpentadecyl sulfate?
The InChIKey is ADYPHEQHJDXNOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58O4S.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(27-32-33(29,30)31)26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of potassium 2-tridecylpentadecyl sulfate?
potassium 2-tridecylpentadecyl sulfate has a molecular weight of 528.93 g/mol, XLogP of 6.49, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-tridecylpentadecyl sulfate is sourced from PubChem (CID 101287616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).