2-(2,2-dimethylbutanoyloxy)ethanesulfonate

C8H15O5S- — CID 59639215

IUPAC2-(2,2-dimethylbutanoyloxy)ethanesulfonate
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)/p-1
InChIKeyDADUPKZIBWONQZ-UHFFFAOYSA-M
MW223.27 g/mol
LogP0.51
Rot. Bonds5

About 2-(2,2-dimethylbutanoyloxy)ethanesulfonate

2-(2,2-dimethylbutanoyloxy)ethanesulfonate (PubChem CID 59639215) has the molecular formula C8H15O5S- and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethanesulfonate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethanesulfonate
PubChem CID59639215
Molecular FormulaC8H15O5S-
Molecular Weight223.27 g/mol
Exact Mass223.06
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethanesulfonate
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)/p-1
InChIKeyDADUPKZIBWONQZ-UHFFFAOYSA-M
XLogP0.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)ethanesulfonate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethanesulfonate (CID 59639215) is 2-(2,2-dimethylbutanoyloxy)ethanesulfonate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethanesulfonate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethanesulfonate is CCC(C)(C)C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethanesulfonate?
The InChIKey is DADUPKZIBWONQZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethanesulfonate?
2-(2,2-dimethylbutanoyloxy)ethanesulfonate has a molecular weight of 223.27 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethanesulfonate is sourced from PubChem (CID 59639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).