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

C28H27NO7S2 — CID 10530758

IUPAC[6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(OCc3ccccc3)cc(COS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C28H27NO7S2/c1-21-8-12-27(13-9-21)37(30,31)35-19-24-16-26(34-18-23-6-4-3-5-7-23)17-25(29-24)20-36-38(32,33)28-14-10-22(2)11-15-28/h3-17H,18-20H2,1-2H3
InChIKeyUBMGJTRNARVOAV-UHFFFAOYSA-N
MW553.66 g/mol
LogP5.09
Rot. Bonds11

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

[6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate (PubChem CID 10530758) has the molecular formula C28H27NO7S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate
PubChem CID10530758
Molecular FormulaC28H27NO7S2
Molecular Weight553.66 g/mol
Exact Mass553.12
IUPAC Name[6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(OCc3ccccc3)cc(COS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C28H27NO7S2/c1-21-8-12-27(13-9-21)37(30,31)35-19-24-16-26(34-18-23-6-4-3-5-7-23)17-25(29-24)20-36-38(32,33)28-14-10-22(2)11-15-28/h3-17H,18-20H2,1-2H3
InChIKeyUBMGJTRNARVOAV-UHFFFAOYSA-N
XLogP5.09
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate (CID 10530758) is [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cc(OCc3ccccc3)cc(COS(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The InChIKey is UBMGJTRNARVOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S2/c1-21-8-12-27(13-9-21)37(30,31)35-19-24-16-26(34-18-23-6-4-3-5-7-23)17-25(29-24)20-36-38(32,33)28-14-10-22(2)11-15-28/h3-17H,18-20H2,1-2H3.
What are the key properties of [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate?
[6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate has a molecular weight of 553.66 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-2-pyridinyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10530758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).