1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid

C7H11NO3S — CID 18767452

IUPAC1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(N)(S(=O)(=O)O)C=C1
InChIInChI=1S/C7H11NO3S/c1-6-2-4-7(8,5-3-6)12(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11)
InChIKeyAJRKQHPIXFOWJR-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.44
Rot. Bonds1

About 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid

1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 18767452) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID18767452
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(N)(S(=O)(=O)O)C=C1
InChIInChI=1S/C7H11NO3S/c1-6-2-4-7(8,5-3-6)12(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11)
InChIKeyAJRKQHPIXFOWJR-UHFFFAOYSA-N
XLogP0.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 18767452) is 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(N)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is AJRKQHPIXFOWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-6-2-4-7(8,5-3-6)12(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11).
What are the key properties of 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 18767452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).