sodium (prop-2-enoylamino)methanesulfonic acid

C4H6NNaO4S — CID 87553787

IUPACsodium (prop-2-enoylamino)methanesulfonic acid
SMILESC=[C-]C(=O)NCS(=O)(=O)O.[Na+]
InChIInChI=1S/C4H6NO4S.Na/c1-2-4(6)5-3-10(7,8)9;/h1,3H2,(H,5,6)(H,7,8,9);/q-1;+1
InChIKeyOHBOSAFSUNZIIE-UHFFFAOYSA-N
MW187.15 g/mol
LogP-4.06
Rot. Bonds3

About sodium (prop-2-enoylamino)methanesulfonic acid

sodium (prop-2-enoylamino)methanesulfonic acid (PubChem CID 87553787) has the molecular formula C4H6NNaO4S and a molecular weight of 187.15 g/mol. Its IUPAC name is sodium (prop-2-enoylamino)methanesulfonic acid.

Molecular Properties

Compound Namesodium (prop-2-enoylamino)methanesulfonic acid
PubChem CID87553787
Molecular FormulaC4H6NNaO4S
Molecular Weight187.15 g/mol
Exact Mass186.99
IUPAC Namesodium (prop-2-enoylamino)methanesulfonic acid
SMILESC=[C-]C(=O)NCS(=O)(=O)O.[Na+]
InChIInChI=1S/C4H6NO4S.Na/c1-2-4(6)5-3-10(7,8)9;/h1,3H2,(H,5,6)(H,7,8,9);/q-1;+1
InChIKeyOHBOSAFSUNZIIE-UHFFFAOYSA-N
XLogP-4.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-4.06
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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Related Compounds

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Methanesulfonic acid, [(1-oxo-2-propenyl)amino]-
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3-(Methylamino)-3-oxoprop-1-ene-2-sulfonic acid
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(Prop-2-enoylamino)methanedisulfonic acid
CID 22486644
Sodium (2-methanidylprop-2-enoylamino)methanesulfonic acid
CID 87552596
Potassium (prop-2-enoylamino)methanesulfonic acid
CID 87554240
Potassium (prop-2-enoylamino)methanesulfonate
CID 87554241
Sodium prop-2-enoyl(sulfomethyl)azanide
CID 88059387
CID 88804725
CID 88804725
(Prop-2-enoylamino)methanesulfonate;rubidium(1+)
CID 141499476
methanesulfonic acid;N-methylprop-2-enamide
CID 157791904
CID 172708990
CID 172708990

Frequently Asked Questions

What is the IUPAC name of sodium (prop-2-enoylamino)methanesulfonic acid?
The IUPAC name of sodium (prop-2-enoylamino)methanesulfonic acid (CID 87553787) is sodium (prop-2-enoylamino)methanesulfonic acid.
What is the SMILES notation for sodium (prop-2-enoylamino)methanesulfonic acid?
The canonical SMILES for sodium (prop-2-enoylamino)methanesulfonic acid is C=[C-]C(=O)NCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium (prop-2-enoylamino)methanesulfonic acid?
The InChIKey is OHBOSAFSUNZIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NO4S.Na/c1-2-4(6)5-3-10(7,8)9;/h1,3H2,(H,5,6)(H,7,8,9);/q-1;+1.
What are the key properties of sodium (prop-2-enoylamino)methanesulfonic acid?
sodium (prop-2-enoylamino)methanesulfonic acid has a molecular weight of 187.15 g/mol, XLogP of -4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (prop-2-enoylamino)methanesulfonic acid is sourced from PubChem (CID 87553787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).