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

C8H16NNaO5S — CID 175540739

IUPACsodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C[O-].[Na+]
InChIInChI=1S/C7H13NO4S.CH3O.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3;/q;-1;+1
InChIKeyXJSGHGKMOHFARK-UHFFFAOYSA-N
MW261.27 g/mol
LogP-4.06
Rot. Bonds4

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

sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 175540739) has the molecular formula C8H16NNaO5S and a molecular weight of 261.27 g/mol. Its IUPAC name is sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID175540739
Molecular FormulaC8H16NNaO5S
Molecular Weight261.27 g/mol
Exact Mass261.06
IUPAC Namesodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C[O-].[Na+]
InChIInChI=1S/C7H13NO4S.CH3O.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3;/q;-1;+1
InChIKeyXJSGHGKMOHFARK-UHFFFAOYSA-N
XLogP-4.06
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-4.06
H-Bond Donors ≤ 52
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'}

Analyze sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87837831
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779

Frequently Asked Questions

What is the IUPAC name of sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 175540739) is sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C[O-].[Na+].
What is the InChIKey of sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is XJSGHGKMOHFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.CH3O.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3;/q;-1;+1.
What are the key properties of sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 261.27 g/mol, XLogP of -4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 175540739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).