2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide

C11H21NO6S — CID 157185498

IUPAC2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
SMILESC=C(C)C(=O)O.C=CC(N)=O.CC(C)CS(=O)(=O)O
InChIInChI=1S/C4H10O3S.C4H6O2.C3H5NO/c1-4(2)3-8(5,6)7;1-3(2)4(5)6;1-2-3(4)5/h4H,3H2,1-2H3,(H,5,6,7);1H2,2H3,(H,5,6);2H,1H2,(H2,4,5)
InChIKeyAPBNNCSEZDWSHG-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.83
Rot. Bonds4

About 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide

2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide (PubChem CID 157185498) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide.

Molecular Properties

Compound Name2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
PubChem CID157185498
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
SMILESC=C(C)C(=O)O.C=CC(N)=O.CC(C)CS(=O)(=O)O
InChIInChI=1S/C4H10O3S.C4H6O2.C3H5NO/c1-4(2)3-8(5,6)7;1-3(2)4(5)6;1-2-3(4)5/h4H,3H2,1-2H3,(H,5,6,7);1H2,2H3,(H,5,6);2H,1H2,(H2,4,5)
InChIKeyAPBNNCSEZDWSHG-UHFFFAOYSA-N
XLogP0.83
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 87208594
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2-methylprop-2-enamide;prop-2-enamide;prop-2-enoic acid
CID 157463819
3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
ethenamine;2-methylprop-2-enoic acid
CID 18702482
acetamide;prop-2-enamide
CID 158566181
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CID 174658864

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide?
The IUPAC name of 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide (CID 157185498) is 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide.
What is the SMILES notation for 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide?
The canonical SMILES for 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide is C=C(C)C(=O)O.C=CC(N)=O.CC(C)CS(=O)(=O)O.
What is the InChIKey of 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide?
The InChIKey is APBNNCSEZDWSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C4H6O2.C3H5NO/c1-4(2)3-8(5,6)7;1-3(2)4(5)6;1-2-3(4)5/h4H,3H2,1-2H3,(H,5,6,7);1H2,2H3,(H,5,6);2H,1H2,(H2,4,5).
What are the key properties of 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide?
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide has a molecular weight of 295.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide is sourced from PubChem (CID 157185498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).