2-methoxy-2-methylpropane-1-sulfonic acid

C5H12O4S — CID 22636946

IUPAC2-methoxy-2-methylpropane-1-sulfonic acid
SMILESCOC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-5(2,9-3)4-10(6,7)8/h4H2,1-3H3,(H,6,7,8)
InChIKeyIIEZSPJOHFYVBD-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.30
Rot. Bonds3

About 2-methoxy-2-methylpropane-1-sulfonic acid

2-methoxy-2-methylpropane-1-sulfonic acid (PubChem CID 22636946) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-methoxy-2-methylpropane-1-sulfonic acid
PubChem CID22636946
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name2-methoxy-2-methylpropane-1-sulfonic acid
SMILESCOC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-5(2,9-3)4-10(6,7)8/h4H2,1-3H3,(H,6,7,8)
InChIKeyIIEZSPJOHFYVBD-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.30
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-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid
CID 134602759
2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid
CID 122068997
sodium;2-(dichloroamino)-2-methylpropane-1-sulfonic acid;hydride
CID 173043495
trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium
CID 158986858
2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid
CID 59518610
2-methyl-2-sulfinopropane-1,3-disulfonic acid
CID 88654802
2-(diiodoamino)-2-methylpropane-1-sulfonic acid
CID 138539533
2-(dichloroamino)-2-methylpropane-1-sulfonic acid
CID 11708365
4-amino-2,2-dimethylbutane-1-sulfonic acid
CID 155264167

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-methoxy-2-methylpropane-1-sulfonic acid (CID 22636946) is 2-methoxy-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-methoxy-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-methoxy-2-methylpropane-1-sulfonic acid is COC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-methoxy-2-methylpropane-1-sulfonic acid?
The InChIKey is IIEZSPJOHFYVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-5(2,9-3)4-10(6,7)8/h4H2,1-3H3,(H,6,7,8).
What are the key properties of 2-methoxy-2-methylpropane-1-sulfonic acid?
2-methoxy-2-methylpropane-1-sulfonic acid has a molecular weight of 168.21 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 22636946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).