azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid

C9H15NO4S — CID 173319105

IUPACazane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CC1(S(=O)(=O)O)C=CC=C(C)C1O.N
InChIInChI=1S/C9H12O4S.H3N/c1-3-9(14(11,12)13)6-4-5-7(2)8(9)10;/h3-6,8,10H,1H2,2H3,(H,11,12,13);1H3
InChIKeyAISBLVJGYWNYJQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.84
Rot. Bonds2

About azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid

azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 173319105) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID173319105
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Nameazane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CC1(S(=O)(=O)O)C=CC=C(C)C1O.N
InChIInChI=1S/C9H12O4S.H3N/c1-3-9(14(11,12)13)6-4-5-7(2)8(9)10;/h3-6,8,10H,1H2,2H3,(H,11,12,13);1H3
InChIKeyAISBLVJGYWNYJQ-UHFFFAOYSA-N
XLogP0.84
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.84
H-Bond Donors ≤ 53
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 azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 173319105) is azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid is C=CC1(S(=O)(=O)O)C=CC=C(C)C1O.N.
What is the InChIKey of azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is AISBLVJGYWNYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S.H3N/c1-3-9(14(11,12)13)6-4-5-7(2)8(9)10;/h3-6,8,10H,1H2,2H3,(H,11,12,13);1H3.
What are the key properties of azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 233.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-ethenyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 173319105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).