sodium tetratriacontan-17-yl sulfate

C34H69NaO4S — CID 23708197

IUPACsodium tetratriacontan-17-yl sulfate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H70O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34(38-39(35,36)37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyZXERAGJNUKGGCA-UHFFFAOYSA-M
MW596.98 g/mol
LogP8.97
Rot. Bonds33

About sodium tetratriacontan-17-yl sulfate

sodium tetratriacontan-17-yl sulfate (PubChem CID 23708197) has the molecular formula C34H69NaO4S and a molecular weight of 596.98 g/mol. Its IUPAC name is sodium tetratriacontan-17-yl sulfate.

Molecular Properties

Compound Namesodium tetratriacontan-17-yl sulfate
PubChem CID23708197
Molecular FormulaC34H69NaO4S
Molecular Weight596.98 g/mol
Exact Mass596.48
IUPAC Namesodium tetratriacontan-17-yl sulfate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H70O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34(38-39(35,36)37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,35,36,37);/q;+1/p-1
InChIKeyZXERAGJNUKGGCA-UHFFFAOYSA-M
XLogP8.97
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 58.97
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 nonacosan-15-yl sulfate
CID 175684938
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 tetratriacontan-17-yl sulfate?
The IUPAC name of sodium tetratriacontan-17-yl sulfate (CID 23708197) is sodium tetratriacontan-17-yl sulfate.
What is the SMILES notation for sodium tetratriacontan-17-yl sulfate?
The canonical SMILES for sodium tetratriacontan-17-yl sulfate is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium tetratriacontan-17-yl sulfate?
The InChIKey is ZXERAGJNUKGGCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H70O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34(38-39(35,36)37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,35,36,37);/q;+1/p-1.
What are the key properties of sodium tetratriacontan-17-yl sulfate?
sodium tetratriacontan-17-yl sulfate has a molecular weight of 596.98 g/mol, XLogP of 8.97, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetratriacontan-17-yl sulfate is sourced from PubChem (CID 23708197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).