1-(dimethylamino)prop-2-ene-1-sulfonic acid

C5H11NO3S — CID 54501720

IUPAC1-(dimethylamino)prop-2-ene-1-sulfonic acid
SMILESC=CC(N(C)C)S(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-4-5(6(2)3)10(7,8)9/h4-5H,1H2,2-3H3,(H,7,8,9)
InChIKeyYCXALOCPZMYIMJ-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.05
Rot. Bonds3

About 1-(dimethylamino)prop-2-ene-1-sulfonic acid

1-(dimethylamino)prop-2-ene-1-sulfonic acid (PubChem CID 54501720) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 1-(dimethylamino)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(dimethylamino)prop-2-ene-1-sulfonic acid
PubChem CID54501720
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name1-(dimethylamino)prop-2-ene-1-sulfonic acid
SMILESC=CC(N(C)C)S(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-4-5(6(2)3)10(7,8)9/h4-5H,1H2,2-3H3,(H,7,8,9)
InChIKeyYCXALOCPZMYIMJ-UHFFFAOYSA-N
XLogP-0.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(dimethylamino)prop-2-ene-1-sulfonic acid?
The IUPAC name of 1-(dimethylamino)prop-2-ene-1-sulfonic acid (CID 54501720) is 1-(dimethylamino)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-(dimethylamino)prop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-(dimethylamino)prop-2-ene-1-sulfonic acid is C=CC(N(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(dimethylamino)prop-2-ene-1-sulfonic acid?
The InChIKey is YCXALOCPZMYIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-4-5(6(2)3)10(7,8)9/h4-5H,1H2,2-3H3,(H,7,8,9).
What are the key properties of 1-(dimethylamino)prop-2-ene-1-sulfonic acid?
1-(dimethylamino)prop-2-ene-1-sulfonic acid has a molecular weight of 165.21 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 54501720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).