azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate

C8H15NO3S — CID 141478891

IUPACazanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1=CC=CC(C)(S(=O)(=O)[O-])C1.[NH4+]
InChIInChI=1S/C8H12O3S.H3N/c1-7-4-3-5-8(2,6-7)12(9,10)11;/h3-5H,6H2,1-2H3,(H,9,10,11);1H3
InChIKeyHOSUMJMTWCWJJY-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.57
Rot. Bonds1

About azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate

azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 141478891) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Nameazanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
PubChem CID141478891
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Nameazanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1=CC=CC(C)(S(=O)(=O)[O-])C1.[NH4+]
InChIInChI=1S/C8H12O3S.H3N/c1-7-4-3-5-8(2,6-7)12(9,10)11;/h3-5H,6H2,1-2H3,(H,9,10,11);1H3
InChIKeyHOSUMJMTWCWJJY-UHFFFAOYSA-N
XLogP1.57
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141111957
1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141237586
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
CID 163846688
strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 139842170
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide
CID 141048188
(5R)-5-[(1S)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639675
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88606925
5-methyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 139919540
1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
CID 174615430
N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide
CID 149370449
sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
CID 175360315
5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
CID 141443733

Frequently Asked Questions

What is the IUPAC name of azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 141478891) is azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate is CC1=CC=CC(C)(S(=O)(=O)[O-])C1.[NH4+].
What is the InChIKey of azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is HOSUMJMTWCWJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S.H3N/c1-7-4-3-5-8(2,6-7)12(9,10)11;/h3-5H,6H2,1-2H3,(H,9,10,11);1H3.
What are the key properties of azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 205.28 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 141478891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).