2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid

C8H16O5S — CID 22892385

IUPAC2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-4-8(2,3)7(9)13-5-6-14(10,11)12/h4-6H2,1-3H3,(H,10,11,12)
InChIKeyDADUPKZIBWONQZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.85
Rot. Bonds5

About 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid

2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid (PubChem CID 22892385) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid
PubChem CID22892385
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-4-8(2,3)7(9)13-5-6-14(10,11)12/h4-6H2,1-3H3,(H,10,11,12)
InChIKeyDADUPKZIBWONQZ-UHFFFAOYSA-N
XLogP0.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.85
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-(2,2-dimethylbutanoyloxy)ethanesulfonic acid?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid (CID 22892385) is 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid is CCC(C)(C)C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid?
The InChIKey is DADUPKZIBWONQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-4-8(2,3)7(9)13-5-6-14(10,11)12/h4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid?
2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid is sourced from PubChem (CID 22892385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).