ethyl 2-methylbutane-2-sulfonate

C7H16O3S — CID 22436750

IUPACethyl 2-methylbutane-2-sulfonate
SMILESCCOS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C7H16O3S/c1-5-7(3,4)11(8,9)10-6-2/h5-6H2,1-4H3
InChIKeyJNOPLFXIPYMKEP-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2-methylbutane-2-sulfonate

ethyl 2-methylbutane-2-sulfonate (PubChem CID 22436750) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is ethyl 2-methylbutane-2-sulfonate.

Molecular Properties

Compound Nameethyl 2-methylbutane-2-sulfonate
PubChem CID22436750
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Nameethyl 2-methylbutane-2-sulfonate
SMILESCCOS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C7H16O3S/c1-5-7(3,4)11(8,9)10-6-2/h5-6H2,1-4H3
InChIKeyJNOPLFXIPYMKEP-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.54
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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Related Compounds

Ethyl 2,2-dimethylpropane-1-sulfonate
CID 229585
Ethyl 2-methyl-2-propanesulfinate
CID 13539053
ethyl (R)-2-methylpropane-2-sulfinate
CID 13539054
Propyl 2-methylpropane-2-sulfinate
CID 13539056
propyl (R)-2-methylpropane-2-sulfinate
CID 13539057
Propan-2-yl 2-methylpropane-2-sulfinate
CID 13539059
Butyl 2-methylpropane-2-sulfinate
CID 13539062
butyl (R)-2-methylpropane-2-sulfinate
CID 13539063
Propan-2-yl 2-methylbutane-2-sulfinate
CID 134928147
Butyl 2-methylbutane-2-sulfinate
CID 134928148
Propyl 2-methylbutane-2-sulfinate
CID 134994326
Ethyl 2-methylbutane-2-sulfinate
CID 134995379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylbutane-2-sulfonate?
The IUPAC name of ethyl 2-methylbutane-2-sulfonate (CID 22436750) is ethyl 2-methylbutane-2-sulfonate.
What is the SMILES notation for ethyl 2-methylbutane-2-sulfonate?
The canonical SMILES for ethyl 2-methylbutane-2-sulfonate is CCOS(=O)(=O)C(C)(C)CC.
What is the InChIKey of ethyl 2-methylbutane-2-sulfonate?
The InChIKey is JNOPLFXIPYMKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-5-7(3,4)11(8,9)10-6-2/h5-6H2,1-4H3.
What are the key properties of ethyl 2-methylbutane-2-sulfonate?
ethyl 2-methylbutane-2-sulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylbutane-2-sulfonate is sourced from PubChem (CID 22436750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).