sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C7H12NNaO4S — CID 23665719

IUPACsodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyFWFUWXVFYKCSQA-UHFFFAOYSA-M
MW229.23 g/mol
LogP-3.38
Rot. Bonds4

About sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 23665719) has the molecular formula C7H12NNaO4S and a molecular weight of 229.23 g/mol. Its IUPAC name is sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID23665719
Molecular FormulaC7H12NNaO4S
Molecular Weight229.23 g/mol
Exact Mass229.04
IUPAC Namesodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyFWFUWXVFYKCSQA-UHFFFAOYSA-M
XLogP-3.38
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-3.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 23665719) is sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is FWFUWXVFYKCSQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 229.23 g/mol, XLogP of -3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 23665719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).