2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid

C8H16O5S — CID 18415193

IUPAC2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)C1COCCO1
InChIInChI=1S/C8H16O5S/c1-8(2,6-14(9,10)11)7-5-12-3-4-13-7/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyATOMRBXZTFKKKN-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.32
Rot. Bonds3

About 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid

2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid (PubChem CID 18415193) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid
PubChem CID18415193
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)C1COCCO1
InChIInChI=1S/C8H16O5S/c1-8(2,6-14(9,10)11)7-5-12-3-4-13-7/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyATOMRBXZTFKKKN-UHFFFAOYSA-N
XLogP0.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid (CID 18415193) is 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)C1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid?
The InChIKey is ATOMRBXZTFKKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-8(2,6-14(9,10)11)7-5-12-3-4-13-7/h7H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid?
2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 18415193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).