2-(2-methylbutan-2-yloxy)ethanesulfonic acid

C7H16O4S — CID 129061573

IUPAC2-(2-methylbutan-2-yloxy)ethanesulfonic acid
SMILESCCC(C)(C)OCCS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-4-7(2,3)11-5-6-12(8,9)10/h4-6H2,1-3H3,(H,8,9,10)
InChIKeyFBHUSSHYRBLYQB-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.08
Rot. Bonds5

About 2-(2-methylbutan-2-yloxy)ethanesulfonic acid

2-(2-methylbutan-2-yloxy)ethanesulfonic acid (PubChem CID 129061573) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylbutan-2-yloxy)ethanesulfonic acid
PubChem CID129061573
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name2-(2-methylbutan-2-yloxy)ethanesulfonic acid
SMILESCCC(C)(C)OCCS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-4-7(2,3)11-5-6-12(8,9)10/h4-6H2,1-3H3,(H,8,9,10)
InChIKeyFBHUSSHYRBLYQB-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.08
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-methylbutan-2-yloxy)ethanesulfonic acid?
The IUPAC name of 2-(2-methylbutan-2-yloxy)ethanesulfonic acid (CID 129061573) is 2-(2-methylbutan-2-yloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methylbutan-2-yloxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-methylbutan-2-yloxy)ethanesulfonic acid is CCC(C)(C)OCCS(=O)(=O)O.
What is the InChIKey of 2-(2-methylbutan-2-yloxy)ethanesulfonic acid?
The InChIKey is FBHUSSHYRBLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-4-7(2,3)11-5-6-12(8,9)10/h4-6H2,1-3H3,(H,8,9,10).
What are the key properties of 2-(2-methylbutan-2-yloxy)ethanesulfonic acid?
2-(2-methylbutan-2-yloxy)ethanesulfonic acid has a molecular weight of 196.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yloxy)ethanesulfonic acid is sourced from PubChem (CID 129061573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).