[3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

C22H28O8S2 — CID 2737268

IUPAC[3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)OC2CCCCO2)cc1
InChIInChI=1S/C22H28O8S2/c1-17-6-10-20(11-7-17)31(23,24)28-15-19(30-22-5-3-4-14-27-22)16-29-32(25,26)21-12-8-18(2)9-13-21/h6-13,19,22H,3-5,14-16H2,1-2H3
InChIKeyJZVMGCAMVLHQHH-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.33
Rot. Bonds10

About [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

[3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (PubChem CID 2737268) has the molecular formula C22H28O8S2 and a molecular weight of 484.59 g/mol. Its IUPAC name is [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
PubChem CID2737268
Molecular FormulaC22H28O8S2
Molecular Weight484.59 g/mol
Exact Mass484.12
IUPAC Name[3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)OC2CCCCO2)cc1
InChIInChI=1S/C22H28O8S2/c1-17-6-10-20(11-7-17)31(23,24)28-15-19(30-22-5-3-4-14-27-22)16-29-32(25,26)21-12-8-18(2)9-13-21/h6-13,19,22H,3-5,14-16H2,1-2H3
InChIKeyJZVMGCAMVLHQHH-UHFFFAOYSA-N
XLogP3.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.33
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 [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (CID 2737268) is [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)OC2CCCCO2)cc1.
What is the InChIKey of [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The InChIKey is JZVMGCAMVLHQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8S2/c1-17-6-10-20(11-7-17)31(23,24)28-15-19(30-22-5-3-4-14-27-22)16-29-32(25,26)21-12-8-18(2)9-13-21/h6-13,19,22H,3-5,14-16H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
[3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 484.59 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)sulfonyloxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2737268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).