2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid

C6H14O4S — CID 88878033

IUPAC2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
SMILESCC(C)(C)OCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9)
InChIKeyZKUMWEBZSLFVSZ-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.69
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid

2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid (PubChem CID 88878033) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
PubChem CID88878033
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
SMILESCC(C)(C)OCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9)
InChIKeyZKUMWEBZSLFVSZ-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid (CID 88878033) is 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid is CC(C)(C)OCCS(=O)(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
The InChIKey is ZKUMWEBZSLFVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid has a molecular weight of 182.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid is sourced from PubChem (CID 88878033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).