2-[(2-methylpropan-2-yl)oxy]ethanesulfonate

C6H13O4S- — CID 140594231

IUPAC2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
SMILESCC(C)(C)OCCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O4S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9)/p-1
InChIKeyZKUMWEBZSLFVSZ-UHFFFAOYSA-M
MW181.23 g/mol
LogP0.35
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate

2-[(2-methylpropan-2-yl)oxy]ethanesulfonate (PubChem CID 140594231) has the molecular formula C6H13O4S- and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
PubChem CID140594231
Molecular FormulaC6H13O4S-
Molecular Weight181.23 g/mol
Exact Mass181.05
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
SMILESCC(C)(C)OCCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O4S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9)/p-1
InChIKeyZKUMWEBZSLFVSZ-UHFFFAOYSA-M
XLogP0.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(2-methylsulfonylethoxy)propane
CID 89144849
2-(3-ethylsulfonylpropoxy)-2-methylpropane
CID 157310834
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]acetic acid
CID 112589540
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
dilithium;ethane-1,2-disulfonate
CID 87246309
2-[(2-methylpropan-2-yl)oxy]ethanolate
CID 140575910
4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]morpholine
CID 118333607
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
CID 168776434
ethane-1,2-disulfonate;silver
CID 87079782
strontium ethane-1,2-disulfonate
CID 87366284

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate (CID 140594231) is 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate is CC(C)(C)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
The InChIKey is ZKUMWEBZSLFVSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4S/c1-6(2,3)10-4-5-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9)/p-1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
2-[(2-methylpropan-2-yl)oxy]ethanesulfonate has a molecular weight of 181.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate is sourced from PubChem (CID 140594231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).