2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid

C8H18O4S — CID 153430866

IUPAC2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid
SMILESCC(OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C8H18O4S/c1-7(8(2,3)4)12-5-6-13(9,10)11/h7H,5-6H2,1-4H3,(H,9,10,11)
InChIKeySFMABJDIYLGJDA-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.33
Rot. Bonds4

About 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid

2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid (PubChem CID 153430866) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid
PubChem CID153430866
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid
SMILESCC(OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C8H18O4S/c1-7(8(2,3)4)12-5-6-13(9,10)11/h7H,5-6H2,1-4H3,(H,9,10,11)
InChIKeySFMABJDIYLGJDA-UHFFFAOYSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Dimethylpropoxy)-1-fluoropropane-1-sulfonic acid
CID 149926360
2-(1,4-Dioxan-2-yl)-2-methylpropane-1-sulfonic acid
CID 18415193
3-Propoxybutane-1-sulfonic acid
CID 19880009
(3,3-Dimethyloxetan-2-yl)methanesulfonic acid
CID 54353669
3-Butan-2-yloxypropane-1-sulfonic acid
CID 58114708
3-(2-Butan-2-yloxyethoxy)propane-1-sulfonic acid
CID 59789555
3-(2-Sulfopentan-3-yloxy)pentane-2-sulfonic acid
CID 87151446
3-(4-Sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
3-(1-Sulfopentan-3-yloxy)pentane-1-sulfonic acid
CID 87151690
3,3-Dimethylbutan-2-yl ethanesulfonate
CID 89439035
Bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate
CID 89482789
4-Butan-2-yloxybutane-1-sulfonic acid
CID 90852132

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid?
The IUPAC name of 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid (CID 153430866) is 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid?
The canonical SMILES for 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid is CC(OCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid?
The InChIKey is SFMABJDIYLGJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-7(8(2,3)4)12-5-6-13(9,10)11/h7H,5-6H2,1-4H3,(H,9,10,11).
What are the key properties of 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid?
2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid has a molecular weight of 210.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-yloxy)ethanesulfonic acid is sourced from PubChem (CID 153430866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).