potassium 2-heptylicosyl sulfate

C27H55KO4S — CID 101287342

IUPACpotassium 2-heptylicosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C27H56O4S.K/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-27(26-31-32(28,29)30)24-22-20-8-6-4-2;/h27H,3-26H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKeyYIAKRPJOKTZCDL-UHFFFAOYSA-M
MW514.90 g/mol
LogP6.10
Rot. Bonds26

About potassium 2-heptylicosyl sulfate

potassium 2-heptylicosyl sulfate (PubChem CID 101287342) has the molecular formula C27H55KO4S and a molecular weight of 514.90 g/mol. Its IUPAC name is potassium 2-heptylicosyl sulfate.

Molecular Properties

Compound Namepotassium 2-heptylicosyl sulfate
PubChem CID101287342
Molecular FormulaC27H55KO4S
Molecular Weight514.90 g/mol
Exact Mass514.35
IUPAC Namepotassium 2-heptylicosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C27H56O4S.K/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-27(26-31-32(28,29)30)24-22-20-8-6-4-2;/h27H,3-26H2,1-2H3,(H,28,29,30);/q;+1/p-1
InChIKeyYIAKRPJOKTZCDL-UHFFFAOYSA-M
XLogP6.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 56.10
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-undecyltridecyl sulfate
CID 101287524
potassium 2-octadecyldocosyl sulfate
CID 101289310
potassium 2-tridecylpentadecyl sulfate
CID 101287616
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341
sodium 2-tetradecyltricosyl sulfate
CID 101287685
calcium bis(2-hexyloctyl sulfate)
CID 101287238
sodium 2-hexadecyldocosyl sulfate
CID 101289268
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
sodium 2-heptylhexadecyl sulfate
CID 101287328

Frequently Asked Questions

What is the IUPAC name of potassium 2-heptylicosyl sulfate?
The IUPAC name of potassium 2-heptylicosyl sulfate (CID 101287342) is potassium 2-heptylicosyl sulfate.
What is the SMILES notation for potassium 2-heptylicosyl sulfate?
The canonical SMILES for potassium 2-heptylicosyl sulfate is CCCCCCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-heptylicosyl sulfate?
The InChIKey is YIAKRPJOKTZCDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H56O4S.K/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-27(26-31-32(28,29)30)24-22-20-8-6-4-2;/h27H,3-26H2,1-2H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium 2-heptylicosyl sulfate?
potassium 2-heptylicosyl sulfate has a molecular weight of 514.90 g/mol, XLogP of 6.10, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-heptylicosyl sulfate is sourced from PubChem (CID 101287342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).