azanium 2,3-dimethylbenzenesulfonate

C8H13NO3S — CID 22833320

IUPACazanium 2,3-dimethylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)[O-])c1C.[NH4+]
InChIInChI=1S/C8H10O3S.H3N/c1-6-4-3-5-8(7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H3
InChIKeyMPYVAOBZGSNBFX-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.58
Rot. Bonds1

About azanium 2,3-dimethylbenzenesulfonate

azanium 2,3-dimethylbenzenesulfonate (PubChem CID 22833320) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is azanium 2,3-dimethylbenzenesulfonate.

Molecular Properties

Compound Nameazanium 2,3-dimethylbenzenesulfonate
PubChem CID22833320
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Nameazanium 2,3-dimethylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)[O-])c1C.[NH4+]
InChIInChI=1S/C8H10O3S.H3N/c1-6-4-3-5-8(7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H3
InChIKeyMPYVAOBZGSNBFX-UHFFFAOYSA-N
XLogP1.58
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.58
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 2,3-dimethylbenzenesulfonate?
The IUPAC name of azanium 2,3-dimethylbenzenesulfonate (CID 22833320) is azanium 2,3-dimethylbenzenesulfonate.
What is the SMILES notation for azanium 2,3-dimethylbenzenesulfonate?
The canonical SMILES for azanium 2,3-dimethylbenzenesulfonate is Cc1cccc(S(=O)(=O)[O-])c1C.[NH4+].
What is the InChIKey of azanium 2,3-dimethylbenzenesulfonate?
The InChIKey is MPYVAOBZGSNBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.H3N/c1-6-4-3-5-8(7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H3.
What are the key properties of azanium 2,3-dimethylbenzenesulfonate?
azanium 2,3-dimethylbenzenesulfonate has a molecular weight of 203.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,3-dimethylbenzenesulfonate is sourced from PubChem (CID 22833320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).