sodium nonacosan-15-yl sulfate

C29H59NaO4S — CID 175684938

IUPACsodium nonacosan-15-yl sulfate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C29H60O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(33-34(30,31)32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyFKCBXOFBUMNEET-UHFFFAOYSA-M
MW526.84 g/mol
LogP7.02
Rot. Bonds28

About sodium nonacosan-15-yl sulfate

sodium nonacosan-15-yl sulfate (PubChem CID 175684938) has the molecular formula C29H59NaO4S and a molecular weight of 526.84 g/mol. Its IUPAC name is sodium nonacosan-15-yl sulfate.

Molecular Properties

Compound Namesodium nonacosan-15-yl sulfate
PubChem CID175684938
Molecular FormulaC29H59NaO4S
Molecular Weight526.84 g/mol
Exact Mass526.40
IUPAC Namesodium nonacosan-15-yl sulfate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C29H60O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(33-34(30,31)32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyFKCBXOFBUMNEET-UHFFFAOYSA-M
XLogP7.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 57.02
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 tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
potassium octan-2-yl sulfate
CID 101286744
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246

Frequently Asked Questions

What is the IUPAC name of sodium nonacosan-15-yl sulfate?
The IUPAC name of sodium nonacosan-15-yl sulfate (CID 175684938) is sodium nonacosan-15-yl sulfate.
What is the SMILES notation for sodium nonacosan-15-yl sulfate?
The canonical SMILES for sodium nonacosan-15-yl sulfate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium nonacosan-15-yl sulfate?
The InChIKey is FKCBXOFBUMNEET-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H60O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(33-34(30,31)32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium nonacosan-15-yl sulfate?
sodium nonacosan-15-yl sulfate has a molecular weight of 526.84 g/mol, XLogP of 7.02, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium nonacosan-15-yl sulfate is sourced from PubChem (CID 175684938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).