2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene

C10H19NO6S2 — CID 157315544

IUPAC2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CS(C)(=O)=O
InChIInChI=1S/C7H13NO4S.C3H6O2S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-3-6(2,4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1H2,2H3
InChIKeyBDNWSSHEKPZQOD-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.13
Rot. Bonds5

About 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene (PubChem CID 157315544) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
PubChem CID157315544
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CS(C)(=O)=O
InChIInChI=1S/C7H13NO4S.C3H6O2S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-3-6(2,4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1H2,2H3
InChIKeyBDNWSSHEKPZQOD-UHFFFAOYSA-N
XLogP0.13
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene (CID 157315544) is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CS(C)(=O)=O.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene?
The InChIKey is BDNWSSHEKPZQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C3H6O2S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-3-6(2,4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1H2,2H3.
What are the key properties of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene?
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene has a molecular weight of 313.40 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene is sourced from PubChem (CID 157315544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).