2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide

C8H17NO4S — CID 22495091

IUPAC2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CC(C)(C)S(=O)(=O)O
InChIInChI=1S/C4H7NO.C4H10O3S/c1-3(2)4(5)6;1-4(2,3)8(5,6)7/h1H2,2H3,(H2,5,6);1-3H3,(H,5,6,7)
InChIKeyYJXZWIMJVGABMC-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.72
Rot. Bonds1

About 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide

2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide (PubChem CID 22495091) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide.

Molecular Properties

Compound Name2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide
PubChem CID22495091
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CC(C)(C)S(=O)(=O)O
InChIInChI=1S/C4H7NO.C4H10O3S/c1-3(2)4(5)6;1-4(2,3)8(5,6)7/h1H2,2H3,(H2,5,6);1-3H3,(H,5,6,7)
InChIKeyYJXZWIMJVGABMC-UHFFFAOYSA-N
XLogP0.72
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide?
The IUPAC name of 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide (CID 22495091) is 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide.
What is the SMILES notation for 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide?
The canonical SMILES for 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide is C=C(C)C(N)=O.CC(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide?
The InChIKey is YJXZWIMJVGABMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C4H10O3S/c1-3(2)4(5)6;1-4(2,3)8(5,6)7/h1H2,2H3,(H2,5,6);1-3H3,(H,5,6,7).
What are the key properties of 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide?
2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide has a molecular weight of 223.29 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide is sourced from PubChem (CID 22495091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).