[6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate

C21H21NO6S2 — CID 561387

IUPAC[6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(COS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H21NO6S2/c1-16-6-10-20(11-7-16)29(23,24)27-14-18-4-3-5-19(22-18)15-28-30(25,26)21-12-8-17(2)9-13-21/h3-13H,14-15H2,1-2H3
InChIKeyKCJWMIHVOLGTPP-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.51
Rot. Bonds8

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

[6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate (PubChem CID 561387) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate
PubChem CID561387
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name[6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(COS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H21NO6S2/c1-16-6-10-20(11-7-16)29(23,24)27-14-18-4-3-5-19(22-18)15-28-30(25,26)21-12-8-17(2)9-13-21/h3-13H,14-15H2,1-2H3
InChIKeyKCJWMIHVOLGTPP-UHFFFAOYSA-N
XLogP3.51
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

Toluene-4-sulfonic acid 3-(6-methyl-pyridin-2-ylethynyl)-phenyl ester
CID 44392385
Quinolin-2-ylmethyl 4-methylbenzenesulfonate
CID 7064002
2-Pyridylmethyl toluene-4-sulfonate
CID 9179341
(6-Methyl-2-pyridinyl) 4-methylbenzenesulfonate
CID 23349464
(6-(Hydroxymethyl)pyridin-2-yl)methyl 4-methylbenzenesulfonate
CID 90419547
[6-(4-Methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate
CID 123566486
1-(5-Fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate
CID 89394289
2-(5-Ethyl-6-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate
CID 117834080
[6-(Trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate
CID 141423288
[6-(4-Fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate
CID 155755327
1-(6-Fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
CID 166760393
3-(6-Fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
CID 166760395

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate (CID 561387) is [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cccc(COS(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The InChIKey is KCJWMIHVOLGTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-16-6-10-20(11-7-16)29(23,24)27-14-18-4-3-5-19(22-18)15-28-30(25,26)21-12-8-17(2)9-13-21/h3-13H,14-15H2,1-2H3.
What are the key properties of [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate?
[6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate has a molecular weight of 447.53 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylphenyl)sulfonyloxymethyl]-2-pyridinyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 561387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).