4-methylbenzenesulfonic acid;O-methylhydroxylamine

C8H13NO4S — CID 175159751

IUPAC4-methylbenzenesulfonic acid;O-methylhydroxylamine
SMILESCON.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.CH5NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);2H2,1H3
InChIKeyXZANJDXTIMTSHP-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.75
Rot. Bonds1

About 4-methylbenzenesulfonic acid;O-methylhydroxylamine

4-methylbenzenesulfonic acid;O-methylhydroxylamine (PubChem CID 175159751) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;O-methylhydroxylamine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;O-methylhydroxylamine
PubChem CID175159751
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name4-methylbenzenesulfonic acid;O-methylhydroxylamine
SMILESCON.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.CH5NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);2H2,1H3
InChIKeyXZANJDXTIMTSHP-UHFFFAOYSA-N
XLogP0.75
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;O-methylhydroxylamine?
The IUPAC name of 4-methylbenzenesulfonic acid;O-methylhydroxylamine (CID 175159751) is 4-methylbenzenesulfonic acid;O-methylhydroxylamine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;O-methylhydroxylamine?
The canonical SMILES for 4-methylbenzenesulfonic acid;O-methylhydroxylamine is CON.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;O-methylhydroxylamine?
The InChIKey is XZANJDXTIMTSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.CH5NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);2H2,1H3.
What are the key properties of 4-methylbenzenesulfonic acid;O-methylhydroxylamine?
4-methylbenzenesulfonic acid;O-methylhydroxylamine has a molecular weight of 219.26 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;O-methylhydroxylamine is sourced from PubChem (CID 175159751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).