amino(2-sulfonylpropylimino)methanesulfinic acid

C4H8N2O4S2 — CID 22034920

IUPACamino(2-sulfonylpropylimino)methanesulfinic acid
SMILESCC(C/N=C(\N)S(=O)O)=S(=O)=O
InChIInChI=1S/C4H8N2O4S2/c1-3(11(7)8)2-6-4(5)12(9)10/h2H2,1H3,(H2,5,6)(H,9,10)
InChIKeyBFRNWVSZBCOZDA-UHFFFAOYSA-N
MW212.25 g/mol
LogP-1.41
Rot. Bonds2

About amino(2-sulfonylpropylimino)methanesulfinic acid

amino(2-sulfonylpropylimino)methanesulfinic acid (PubChem CID 22034920) has the molecular formula C4H8N2O4S2 and a molecular weight of 212.25 g/mol. Its IUPAC name is amino(2-sulfonylpropylimino)methanesulfinic acid.

Molecular Properties

Compound Nameamino(2-sulfonylpropylimino)methanesulfinic acid
PubChem CID22034920
Molecular FormulaC4H8N2O4S2
Molecular Weight212.25 g/mol
Exact Mass211.99
IUPAC Nameamino(2-sulfonylpropylimino)methanesulfinic acid
SMILESCC(C/N=C(\N)S(=O)O)=S(=O)=O
InChIInChI=1S/C4H8N2O4S2/c1-3(11(7)8)2-6-4(5)12(9)10/h2H2,1H3,(H2,5,6)(H,9,10)
InChIKeyBFRNWVSZBCOZDA-UHFFFAOYSA-N
XLogP-1.41
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino(2-sulfonylpropylimino)methanesulfinic acid?
The IUPAC name of amino(2-sulfonylpropylimino)methanesulfinic acid (CID 22034920) is amino(2-sulfonylpropylimino)methanesulfinic acid.
What is the SMILES notation for amino(2-sulfonylpropylimino)methanesulfinic acid?
The canonical SMILES for amino(2-sulfonylpropylimino)methanesulfinic acid is CC(C/N=C(\N)S(=O)O)=S(=O)=O.
What is the InChIKey of amino(2-sulfonylpropylimino)methanesulfinic acid?
The InChIKey is BFRNWVSZBCOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O4S2/c1-3(11(7)8)2-6-4(5)12(9)10/h2H2,1H3,(H2,5,6)(H,9,10).
What are the key properties of amino(2-sulfonylpropylimino)methanesulfinic acid?
amino(2-sulfonylpropylimino)methanesulfinic acid has a molecular weight of 212.25 g/mol, XLogP of -1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino(2-sulfonylpropylimino)methanesulfinic acid is sourced from PubChem (CID 22034920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).