[5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate

C22H28O6S2 — CID 11123264

IUPAC[5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(OS(=O)(=O)c3ccc(C)cc3)CCC2)cc1
InChIInChI=1S/C22H28O6S2/c1-17-9-13-21(14-10-17)29(23,24)27-19-5-3-7-20(8-4-6-19)28-30(25,26)22-15-11-18(2)12-16-22/h9-16,19-20H,3-8H2,1-2H3
InChIKeyZTCCFSKUCCLAPL-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.51
Rot. Bonds6

About [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate

[5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate (PubChem CID 11123264) has the molecular formula C22H28O6S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate
PubChem CID11123264
Molecular FormulaC22H28O6S2
Molecular Weight452.59 g/mol
Exact Mass452.13
IUPAC Name[5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(OS(=O)(=O)c3ccc(C)cc3)CCC2)cc1
InChIInChI=1S/C22H28O6S2/c1-17-9-13-21(14-10-17)29(23,24)27-19-5-3-7-20(8-4-6-19)28-30(25,26)22-15-11-18(2)12-16-22/h9-16,19-20H,3-8H2,1-2H3
InChIKeyZTCCFSKUCCLAPL-UHFFFAOYSA-N
XLogP4.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate (CID 11123264) is [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCC(OS(=O)(=O)c3ccc(C)cc3)CCC2)cc1.
What is the InChIKey of [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate?
The InChIKey is ZTCCFSKUCCLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S2/c1-17-9-13-21(14-10-17)29(23,24)27-19-5-3-7-20(8-4-6-19)28-30(25,26)22-15-11-18(2)12-16-22/h9-16,19-20H,3-8H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate?
[5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate has a molecular weight of 452.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11123264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).