azanium;1,2-benzoxazole;methanesulfonate

C8H12N2O4S — CID 22336184

IUPACazanium;1,2-benzoxazole;methanesulfonate
SMILESCS(=O)(=O)[O-].[NH4+].c1ccc2oncc2c1
InChIInChI=1S/C7H5NO.CH4O3S.H3N/c1-2-4-7-6(3-1)5-8-9-7;1-5(2,3)4;/h1-5H;1H3,(H,2,3,4);1H3
InChIKeyCPXBVKYFISTCRI-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.37
Rot. Bonds

About azanium;1,2-benzoxazole;methanesulfonate

azanium;1,2-benzoxazole;methanesulfonate (PubChem CID 22336184) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is azanium;1,2-benzoxazole;methanesulfonate.

Molecular Properties

Compound Nameazanium;1,2-benzoxazole;methanesulfonate
PubChem CID22336184
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Nameazanium;1,2-benzoxazole;methanesulfonate
SMILESCS(=O)(=O)[O-].[NH4+].c1ccc2oncc2c1
InChIInChI=1S/C7H5NO.CH4O3S.H3N/c1-2-4-7-6(3-1)5-8-9-7;1-5(2,3)4;/h1-5H;1H3,(H,2,3,4);1H3
InChIKeyCPXBVKYFISTCRI-UHFFFAOYSA-N
XLogP1.37
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanesulfonate;naphthalene
CID 91264574
3-aminonaphthalene-2-carbaldehyde;1,2-benzoxazole
CID 175393218
1,2-benzoxazole;1,3-thiazole
CID 90009416
1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole
CID 174533353
1,2-benzoxazin-4-one
CID 22019877
dipotassium;naphthalene;sulfate
CID 159561982
calcium;naphthalene;sulfate
CID 158920591
methanesulfonate;quinolin-1-ium
CID 11521445
7-fluoro-1,2-benzoxazole
CID 54539975
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
dimethyl(phenyl)sulfanium;methanesulfonate
CID 158678678
benzene;ethane;methanesulfonate
CID 90804134

Frequently Asked Questions

What is the IUPAC name of azanium;1,2-benzoxazole;methanesulfonate?
The IUPAC name of azanium;1,2-benzoxazole;methanesulfonate (CID 22336184) is azanium;1,2-benzoxazole;methanesulfonate.
What is the SMILES notation for azanium;1,2-benzoxazole;methanesulfonate?
The canonical SMILES for azanium;1,2-benzoxazole;methanesulfonate is CS(=O)(=O)[O-].[NH4+].c1ccc2oncc2c1.
What is the InChIKey of azanium;1,2-benzoxazole;methanesulfonate?
The InChIKey is CPXBVKYFISTCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.CH4O3S.H3N/c1-2-4-7-6(3-1)5-8-9-7;1-5(2,3)4;/h1-5H;1H3,(H,2,3,4);1H3.
What are the key properties of azanium;1,2-benzoxazole;methanesulfonate?
azanium;1,2-benzoxazole;methanesulfonate has a molecular weight of 232.26 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;1,2-benzoxazole;methanesulfonate is sourced from PubChem (CID 22336184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).