1-aminopropane-1-sulfonic acid;prop-2-enoic acid

C6H13NO5S — CID 162096316

IUPAC1-aminopropane-1-sulfonic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(N)S(=O)(=O)O
InChIInChI=1S/C3H9NO3S.C3H4O2/c1-2-3(4)8(5,6)7;1-2-3(4)5/h3H,2,4H2,1H3,(H,5,6,7);2H,1H2,(H,4,5)
InChIKeyZEHHDJPZONLDFO-UHFFFAOYSA-N
MW211.24 g/mol
LogP-0.17
Rot. Bonds3

About 1-aminopropane-1-sulfonic acid;prop-2-enoic acid

1-aminopropane-1-sulfonic acid;prop-2-enoic acid (PubChem CID 162096316) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-aminopropane-1-sulfonic acid;prop-2-enoic acid.

Molecular Properties

Compound Name1-aminopropane-1-sulfonic acid;prop-2-enoic acid
PubChem CID162096316
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name1-aminopropane-1-sulfonic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(N)S(=O)(=O)O
InChIInChI=1S/C3H9NO3S.C3H4O2/c1-2-3(4)8(5,6)7;1-2-3(4)5/h3H,2,4H2,1H3,(H,5,6,7);2H,1H2,(H,4,5)
InChIKeyZEHHDJPZONLDFO-UHFFFAOYSA-N
XLogP-0.17
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-aminopropane-1-sulfonic acid;prop-2-enoic acid?
The IUPAC name of 1-aminopropane-1-sulfonic acid;prop-2-enoic acid (CID 162096316) is 1-aminopropane-1-sulfonic acid;prop-2-enoic acid.
What is the SMILES notation for 1-aminopropane-1-sulfonic acid;prop-2-enoic acid?
The canonical SMILES for 1-aminopropane-1-sulfonic acid;prop-2-enoic acid is C=CC(=O)O.CCC(N)S(=O)(=O)O.
What is the InChIKey of 1-aminopropane-1-sulfonic acid;prop-2-enoic acid?
The InChIKey is ZEHHDJPZONLDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S.C3H4O2/c1-2-3(4)8(5,6)7;1-2-3(4)5/h3H,2,4H2,1H3,(H,5,6,7);2H,1H2,(H,4,5).
What are the key properties of 1-aminopropane-1-sulfonic acid;prop-2-enoic acid?
1-aminopropane-1-sulfonic acid;prop-2-enoic acid has a molecular weight of 211.24 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropane-1-sulfonic acid;prop-2-enoic acid is sourced from PubChem (CID 162096316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).