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

C8H16NNaO5S — CID 175540751

IUPACsodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].CO.[Na+]
InChIInChI=1S/C7H13NO4S.CH4O.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);2H,1H3;/q;;+1/p-1
InChIKeyGJNONIWHZGATRY-UHFFFAOYSA-M
MW261.27 g/mol
LogP-3.78
Rot. Bonds4

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

sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 175540751) has the molecular formula C8H16NNaO5S and a molecular weight of 261.27 g/mol. Its IUPAC name is sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID175540751
Molecular FormulaC8H16NNaO5S
Molecular Weight261.27 g/mol
Exact Mass261.06
IUPAC Namesodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].CO.[Na+]
InChIInChI=1S/C7H13NO4S.CH4O.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);2H,1H3;/q;;+1/p-1
InChIKeyGJNONIWHZGATRY-UHFFFAOYSA-M
XLogP-3.78
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-3.78
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 sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 175540751) is sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].CO.[Na+].
What is the InChIKey of sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is GJNONIWHZGATRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.CH4O.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);2H,1H3;/q;;+1/p-1.
What are the key properties of sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 261.27 g/mol, XLogP of -3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 175540751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).