sodium dodecan-6-yloxysulfonyl sulfate

C12H25NaO7S2 — CID 156772479

IUPACsodium dodecan-6-yloxysulfonyl sulfate
SMILESCCCCCCC(CCCCC)OS(=O)(=O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O7S2.Na/c1-3-5-7-9-11-12(10-8-6-4-2)18-21(16,17)19-20(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyBFXFTHNBCLUZBT-UHFFFAOYSA-M
MW368.45 g/mol
LogP-0.35
Rot. Bonds13

About sodium dodecan-6-yloxysulfonyl sulfate

sodium dodecan-6-yloxysulfonyl sulfate (PubChem CID 156772479) has the molecular formula C12H25NaO7S2 and a molecular weight of 368.45 g/mol. Its IUPAC name is sodium dodecan-6-yloxysulfonyl sulfate.

Molecular Properties

Compound Namesodium dodecan-6-yloxysulfonyl sulfate
PubChem CID156772479
Molecular FormulaC12H25NaO7S2
Molecular Weight368.45 g/mol
Exact Mass368.09
IUPAC Namesodium dodecan-6-yloxysulfonyl sulfate
SMILESCCCCCCC(CCCCC)OS(=O)(=O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O7S2.Na/c1-3-5-7-9-11-12(10-8-6-4-2)18-21(16,17)19-20(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyBFXFTHNBCLUZBT-UHFFFAOYSA-M
XLogP-0.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
octadecan-9-yl sulfo sulfate
CID 154422856
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
ethyl hexadecan-4-yl sulfate
CID 174417730
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246

Frequently Asked Questions

What is the IUPAC name of sodium dodecan-6-yloxysulfonyl sulfate?
The IUPAC name of sodium dodecan-6-yloxysulfonyl sulfate (CID 156772479) is sodium dodecan-6-yloxysulfonyl sulfate.
What is the SMILES notation for sodium dodecan-6-yloxysulfonyl sulfate?
The canonical SMILES for sodium dodecan-6-yloxysulfonyl sulfate is CCCCCCC(CCCCC)OS(=O)(=O)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium dodecan-6-yloxysulfonyl sulfate?
The InChIKey is BFXFTHNBCLUZBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O7S2.Na/c1-3-5-7-9-11-12(10-8-6-4-2)18-21(16,17)19-20(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium dodecan-6-yloxysulfonyl sulfate?
sodium dodecan-6-yloxysulfonyl sulfate has a molecular weight of 368.45 g/mol, XLogP of -0.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodecan-6-yloxysulfonyl sulfate is sourced from PubChem (CID 156772479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).