methanamine;2-sulfoacetic acid

C3H9NO5S — CID 158924110

IUPACmethanamine;2-sulfoacetic acid
SMILESCN.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C2H4O5S.CH5N/c3-2(4)1-8(5,6)7;1-2/h1H2,(H,3,4)(H,5,6,7);2H2,1H3
InChIKeyJIFCMNGQNVUNLE-UHFFFAOYSA-N
MW171.17 g/mol
LogP-1.47
Rot. Bonds2

About methanamine;2-sulfoacetic acid

methanamine;2-sulfoacetic acid (PubChem CID 158924110) has the molecular formula C3H9NO5S and a molecular weight of 171.17 g/mol. Its IUPAC name is methanamine;2-sulfoacetic acid.

Molecular Properties

Compound Namemethanamine;2-sulfoacetic acid
PubChem CID158924110
Molecular FormulaC3H9NO5S
Molecular Weight171.17 g/mol
Exact Mass171.02
IUPAC Namemethanamine;2-sulfoacetic acid
SMILESCN.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C2H4O5S.CH5N/c3-2(4)1-8(5,6)7;1-2/h1H2,(H,3,4)(H,5,6,7);2H2,1H3
InChIKeyJIFCMNGQNVUNLE-UHFFFAOYSA-N
XLogP-1.47
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanamine;2-sulfoacetic acid?
The IUPAC name of methanamine;2-sulfoacetic acid (CID 158924110) is methanamine;2-sulfoacetic acid.
What is the SMILES notation for methanamine;2-sulfoacetic acid?
The canonical SMILES for methanamine;2-sulfoacetic acid is CN.O=C(O)CS(=O)(=O)O.
What is the InChIKey of methanamine;2-sulfoacetic acid?
The InChIKey is JIFCMNGQNVUNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5S.CH5N/c3-2(4)1-8(5,6)7;1-2/h1H2,(H,3,4)(H,5,6,7);2H2,1H3.
What are the key properties of methanamine;2-sulfoacetic acid?
methanamine;2-sulfoacetic acid has a molecular weight of 171.17 g/mol, XLogP of -1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-sulfoacetic acid is sourced from PubChem (CID 158924110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).