[6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate

C19H17NO6S2 — CID 123566486

IUPAC[6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(OS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C19H17NO6S2/c1-14-6-10-16(11-7-14)27(21,22)25-18-4-3-5-19(20-18)26-28(23,24)17-12-8-15(2)9-13-17/h3-13H,1-2H3
InChIKeyXGHROBIATRSYAC-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.23
Rot. Bonds6

About [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate

[6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 123566486) has the molecular formula C19H17NO6S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate
PubChem CID123566486
Molecular FormulaC19H17NO6S2
Molecular Weight419.48 g/mol
Exact Mass419.05
IUPAC Name[6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(OS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C19H17NO6S2/c1-14-6-10-16(11-7-14)27(21,22)25-18-4-3-5-19(20-18)26-28(23,24)17-12-8-15(2)9-13-17/h3-13H,1-2H3
InChIKeyXGHROBIATRSYAC-UHFFFAOYSA-N
XLogP3.23
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate (CID 123566486) is [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(OS(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is XGHROBIATRSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S2/c1-14-6-10-16(11-7-14)27(21,22)25-18-4-3-5-19(20-18)26-28(23,24)17-12-8-15(2)9-13-17/h3-13H,1-2H3.
What are the key properties of [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate?
[6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 419.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 123566486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).