azanium 4-propan-2-ylbenzenesulfonate

C9H15NO3S — CID 71587779

IUPACazanium 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C9H12O3S.H3N/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);1H3
InChIKeyIZSPVIGYGBWYHV-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.09
Rot. Bonds2

About azanium 4-propan-2-ylbenzenesulfonate

azanium 4-propan-2-ylbenzenesulfonate (PubChem CID 71587779) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is azanium 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Nameazanium 4-propan-2-ylbenzenesulfonate
PubChem CID71587779
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Nameazanium 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C9H12O3S.H3N/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);1H3
InChIKeyIZSPVIGYGBWYHV-UHFFFAOYSA-N
XLogP2.09
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of azanium 4-propan-2-ylbenzenesulfonate?
The IUPAC name of azanium 4-propan-2-ylbenzenesulfonate (CID 71587779) is azanium 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for azanium 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for azanium 4-propan-2-ylbenzenesulfonate is CC(C)c1ccc(S(=O)(=O)[O-])cc1.[NH4+].
What is the InChIKey of azanium 4-propan-2-ylbenzenesulfonate?
The InChIKey is IZSPVIGYGBWYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.H3N/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);1H3.
What are the key properties of azanium 4-propan-2-ylbenzenesulfonate?
azanium 4-propan-2-ylbenzenesulfonate has a molecular weight of 217.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 71587779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).