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

C7H11NO3S — CID 87845498

IUPAC6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=CC1N
InChIInChI=1S/C7H11NO3S/c1-7(12(9,10)11)5-3-2-4-6(7)8/h2-6H,8H2,1H3,(H,9,10,11)
InChIKeySEUUSFFULWQBNB-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.09
Rot. Bonds1

About 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid

6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87845498) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87845498
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=CC1N
InChIInChI=1S/C7H11NO3S/c1-7(12(9,10)11)5-3-2-4-6(7)8/h2-6H,8H2,1H3,(H,9,10,11)
InChIKeySEUUSFFULWQBNB-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
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 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 87845498) is 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1(S(=O)(=O)O)C=CC=CC1N.
What is the InChIKey of 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is SEUUSFFULWQBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-7(12(9,10)11)5-3-2-4-6(7)8/h2-6H,8H2,1H3,(H,9,10,11).
What are the key properties of 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid?
6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87845498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).