sodium heptacosyl sulfate

C27H55NaO4S — CID 155090064

IUPACsodium heptacosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H56O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-32(28,29)30;/h2-27H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyKRWVSEHYEJUARP-UHFFFAOYSA-M
MW498.79 g/mol
LogP6.24
Rot. Bonds27

About sodium heptacosyl sulfate

sodium heptacosyl sulfate (PubChem CID 155090064) has the molecular formula C27H55NaO4S and a molecular weight of 498.79 g/mol. Its IUPAC name is sodium heptacosyl sulfate.

Molecular Properties

Compound Namesodium heptacosyl sulfate
PubChem CID155090064
Molecular FormulaC27H55NaO4S
Molecular Weight498.79 g/mol
Exact Mass498.37
IUPAC Namesodium heptacosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H56O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-32(28,29)30;/h2-27H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyKRWVSEHYEJUARP-UHFFFAOYSA-M
XLogP6.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 56.24
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

sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
copper(1+);dodecyl sulfate
CID 174360133
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
calcium nonyl sulfate
CID 101286747
zinc octyl sulfate
CID 139716471

Frequently Asked Questions

What is the IUPAC name of sodium heptacosyl sulfate?
The IUPAC name of sodium heptacosyl sulfate (CID 155090064) is sodium heptacosyl sulfate.
What is the SMILES notation for sodium heptacosyl sulfate?
The canonical SMILES for sodium heptacosyl sulfate is CCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium heptacosyl sulfate?
The InChIKey is KRWVSEHYEJUARP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H56O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-32(28,29)30;/h2-27H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium heptacosyl sulfate?
sodium heptacosyl sulfate has a molecular weight of 498.79 g/mol, XLogP of 6.24, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium heptacosyl sulfate is sourced from PubChem (CID 155090064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).