sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate

C8H12NNaO3S — CID 87645125

IUPACsodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate
SMILESCC1=CC(C)(S(=O)(=O)[O-])C=CC1N.[Na+]
InChIInChI=1S/C8H13NO3S.Na/c1-6-5-8(2,13(10,11)12)4-3-7(6)9;/h3-5,7H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyVFJNQBQRWVTZKM-UHFFFAOYSA-M
MW225.25 g/mol
LogP-2.86
Rot. Bonds1

About sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate

sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate (PubChem CID 87645125) has the molecular formula C8H12NNaO3S and a molecular weight of 225.25 g/mol. Its IUPAC name is sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate
PubChem CID87645125
Molecular FormulaC8H12NNaO3S
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Namesodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate
SMILESCC1=CC(C)(S(=O)(=O)[O-])C=CC1N.[Na+]
InChIInChI=1S/C8H13NO3S.Na/c1-6-5-8(2,13(10,11)12)4-3-7(6)9;/h3-5,7H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyVFJNQBQRWVTZKM-UHFFFAOYSA-M
XLogP-2.86
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate?
The IUPAC name of sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate (CID 87645125) is sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate.
What is the SMILES notation for sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate?
The canonical SMILES for sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate is CC1=CC(C)(S(=O)(=O)[O-])C=CC1N.[Na+].
What is the InChIKey of sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate?
The InChIKey is VFJNQBQRWVTZKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO3S.Na/c1-6-5-8(2,13(10,11)12)4-3-7(6)9;/h3-5,7H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate?
sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate has a molecular weight of 225.25 g/mol, XLogP of -2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate is sourced from PubChem (CID 87645125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).