4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane

C19H37N3O3S — CID 174836674

IUPAC4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane
SMILESCC(C)(C)c1nc(C(C)(C)C)nc(S(=O)(=O)O)n1.CCCCCCCC
InChIInChI=1S/C11H19N3O3S.C8H18/c1-10(2,3)7-12-8(11(4,5)6)14-9(13-7)18(15,16)17;1-3-5-7-8-6-4-2/h1-6H3,(H,15,16,17);3-8H2,1-2H3
InChIKeyXMKCHUIPUBVCGG-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.08
Rot. Bonds6

About 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane

4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane (PubChem CID 174836674) has the molecular formula C19H37N3O3S and a molecular weight of 387.59 g/mol. Its IUPAC name is 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane.

Molecular Properties

Compound Name4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane
PubChem CID174836674
Molecular FormulaC19H37N3O3S
Molecular Weight387.59 g/mol
Exact Mass387.26
IUPAC Name4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane
SMILESCC(C)(C)c1nc(C(C)(C)C)nc(S(=O)(=O)O)n1.CCCCCCCC
InChIInChI=1S/C11H19N3O3S.C8H18/c1-10(2,3)7-12-8(11(4,5)6)14-9(13-7)18(15,16)17;1-3-5-7-8-6-4-2/h1-6H3,(H,15,16,17);3-8H2,1-2H3
InChIKeyXMKCHUIPUBVCGG-UHFFFAOYSA-N
XLogP5.08
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

octane;1,3,5-triazine-2,4-disulfonic acid
CID 174903830
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CID 174750524
sulfuric acid;tridecane
CID 91872702
sodium;sulfuric acid;tetradecane
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tricosane;trifluoromethanesulfonic acid
CID 161255361
sodium;hydride;sulfuric acid;undecane
CID 172996516
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264
butane;ethane;methanesulfonic acid;octane
CID 144526252
2-(1,1-diiododecyl)benzenesulfonic acid
CID 166707085
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane?
The IUPAC name of 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane (CID 174836674) is 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane.
What is the SMILES notation for 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane?
The canonical SMILES for 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane is CC(C)(C)c1nc(C(C)(C)C)nc(S(=O)(=O)O)n1.CCCCCCCC.
What is the InChIKey of 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane?
The InChIKey is XMKCHUIPUBVCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S.C8H18/c1-10(2,3)7-12-8(11(4,5)6)14-9(13-7)18(15,16)17;1-3-5-7-8-6-4-2/h1-6H3,(H,15,16,17);3-8H2,1-2H3.
What are the key properties of 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane?
4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane has a molecular weight of 387.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-1,3,5-triazine-2-sulfonic acid;octane is sourced from PubChem (CID 174836674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).