4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid

C10H16NO5S2+ — CID 140687182

IUPAC4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid
SMILESCSOOc1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO5S2/c1-17-16-15-10-4-7-11(8-5-10)6-2-3-9-18(12,13)14/h4-5,7-8H,2-3,6,9H2,1H3/p+1
InChIKeyAWWQMXUFDSWYEM-UHFFFAOYSA-O
MW294.37 g/mol
LogP1.23
Rot. Bonds8

About 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid

4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid (PubChem CID 140687182) has the molecular formula C10H16NO5S2+ and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid
PubChem CID140687182
Molecular FormulaC10H16NO5S2+
Molecular Weight294.37 g/mol
Exact Mass294.05
IUPAC Name4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid
SMILESCSOOc1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO5S2/c1-17-16-15-10-4-7-11(8-5-10)6-2-3-9-18(12,13)14/h4-5,7-8H,2-3,6,9H2,1H3/p+1
InChIKeyAWWQMXUFDSWYEM-UHFFFAOYSA-O
XLogP1.23
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
CID 58914102
4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 23568119
3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 123134324
4-[4-(tetradecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130264
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265
trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
CID 134344418
4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 21344053
4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 87597441
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052
dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium
CID 20671747

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid (CID 140687182) is 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid is CSOOc1cc[n+](CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is AWWQMXUFDSWYEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO5S2/c1-17-16-15-10-4-7-11(8-5-10)6-2-3-9-18(12,13)14/h4-5,7-8H,2-3,6,9H2,1H3/p+1.
What are the key properties of 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid?
4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 294.37 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 140687182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).