3,3-dimethylbutan-2-yl ethanesulfonate

C8H18O3S — CID 89439035

IUPAC3,3-dimethylbutan-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)C(C)(C)C
InChIInChI=1S/C8H18O3S/c1-6-12(9,10)11-7(2)8(3,4)5/h7H,6H2,1-5H3
InChIKeyRNOGHIMSKVGVBA-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds3

About 3,3-dimethylbutan-2-yl ethanesulfonate

3,3-dimethylbutan-2-yl ethanesulfonate (PubChem CID 89439035) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl ethanesulfonate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl ethanesulfonate
PubChem CID89439035
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name3,3-dimethylbutan-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)C(C)(C)C
InChIInChI=1S/C8H18O3S/c1-6-12(9,10)11-7(2)8(3,4)5/h7H,6H2,1-5H3
InChIKeyRNOGHIMSKVGVBA-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl ethanesulfonate?
The IUPAC name of 3,3-dimethylbutan-2-yl ethanesulfonate (CID 89439035) is 3,3-dimethylbutan-2-yl ethanesulfonate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl ethanesulfonate?
The canonical SMILES for 3,3-dimethylbutan-2-yl ethanesulfonate is CCS(=O)(=O)OC(C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl ethanesulfonate?
The InChIKey is RNOGHIMSKVGVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-6-12(9,10)11-7(2)8(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 3,3-dimethylbutan-2-yl ethanesulfonate?
3,3-dimethylbutan-2-yl ethanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl ethanesulfonate is sourced from PubChem (CID 89439035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).