2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate

C12H21NO6S2 — CID 88714039

IUPAC2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)OC(C)(C)S(=O)(=O)C=C
InChIInChI=1S/C12H21NO6S2/c1-7-10(14)13-11(9(3)4)21(17,18)19-12(5,6)20(15,16)8-2/h7-9,11H,1-2H2,3-6H3,(H,13,14)
InChIKeyJMIWJSJUEQUJNM-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.91
Rot. Bonds8

About 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate

2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 88714039) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Name2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID88714039
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Name2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)OC(C)(C)S(=O)(=O)C=C
InChIInChI=1S/C12H21NO6S2/c1-7-10(14)13-11(9(3)4)21(17,18)19-12(5,6)20(15,16)8-2/h7-9,11H,1-2H2,3-6H3,(H,13,14)
InChIKeyJMIWJSJUEQUJNM-UHFFFAOYSA-N
XLogP0.91
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate (CID 88714039) is 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C(C)C)S(=O)(=O)OC(C)(C)S(=O)(=O)C=C.
What is the InChIKey of 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is JMIWJSJUEQUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S2/c1-7-10(14)13-11(9(3)4)21(17,18)19-12(5,6)20(15,16)8-2/h7-9,11H,1-2H2,3-6H3,(H,13,14).
What are the key properties of 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate?
2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 339.44 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 88714039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).