sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid

C5H8NNaO4S — CID 87552596

IUPACsodium (2-methanidylprop-2-enoylamino)methanesulfonic acid
SMILESC=C([CH2-])C(=O)NCS(=O)(=O)O.[Na+]
InChIInChI=1S/C5H8NO4S.Na/c1-4(2)5(7)6-3-11(8,9)10;/h1-3H2,(H,6,7)(H,8,9,10);/q-1;+1
InChIKeyQCVSOPWPLZWCGN-UHFFFAOYSA-N
MW201.18 g/mol
LogP-3.66
Rot. Bonds3

About sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid

sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid (PubChem CID 87552596) has the molecular formula C5H8NNaO4S and a molecular weight of 201.18 g/mol. Its IUPAC name is sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid.

Molecular Properties

Compound Namesodium (2-methanidylprop-2-enoylamino)methanesulfonic acid
PubChem CID87552596
Molecular FormulaC5H8NNaO4S
Molecular Weight201.18 g/mol
Exact Mass201.01
IUPAC Namesodium (2-methanidylprop-2-enoylamino)methanesulfonic acid
SMILESC=C([CH2-])C(=O)NCS(=O)(=O)O.[Na+]
InChIInChI=1S/C5H8NO4S.Na/c1-4(2)5(7)6-3-11(8,9)10;/h1-3H2,(H,6,7)(H,8,9,10);/q-1;+1
InChIKeyQCVSOPWPLZWCGN-UHFFFAOYSA-N
XLogP-3.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-3.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-methanidylprop-2-enoylamino)methanesulfonic acid?
The IUPAC name of sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid (CID 87552596) is sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid.
What is the SMILES notation for sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid?
The canonical SMILES for sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid is C=C([CH2-])C(=O)NCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid?
The InChIKey is QCVSOPWPLZWCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NO4S.Na/c1-4(2)5(7)6-3-11(8,9)10;/h1-3H2,(H,6,7)(H,8,9,10);/q-1;+1.
What are the key properties of sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid?
sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid has a molecular weight of 201.18 g/mol, XLogP of -3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid is sourced from PubChem (CID 87552596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).