2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate

C19H24O6S2 — CID 13171701

IUPAC2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate
SMILESCCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O6S2/c1-4-5-17(25-27(22,23)19-12-8-16(3)9-13-19)14-24-26(20,21)18-10-6-15(2)7-11-18/h6-13,17H,4-5,14H2,1-3H3
InChIKeyGBVFYTHRJBORRN-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.58
Rot. Bonds9

About 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate

2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate (PubChem CID 13171701) has the molecular formula C19H24O6S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate
PubChem CID13171701
Molecular FormulaC19H24O6S2
Molecular Weight412.53 g/mol
Exact Mass412.10
IUPAC Name2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate
SMILESCCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O6S2/c1-4-5-17(25-27(22,23)19-12-8-16(3)9-13-19)14-24-26(20,21)18-10-6-15(2)7-11-18/h6-13,17H,4-5,14H2,1-3H3
InChIKeyGBVFYTHRJBORRN-UHFFFAOYSA-N
XLogP3.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.58
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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Related Compounds

Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
Triethylene glycol di-p-tosylate
CID 316652
Propyl p-toluenesulfonate
CID 69035
Cyclohexyl p-toluenesulfonate
CID 13722
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
Isopropyl tosylate
CID 598985
Ethylene glycol ditosylate
CID 228289
Isobutyl p-toluenesulfonate
CID 310590
3,6,9,12-Tetraoxatetradecane-1,14-diyl bis(4-methylbenzenesulfonate)
CID 361968

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate (CID 13171701) is 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate is CCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate?
The InChIKey is GBVFYTHRJBORRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6S2/c1-4-5-17(25-27(22,23)19-12-8-16(3)9-13-19)14-24-26(20,21)18-10-6-15(2)7-11-18/h6-13,17H,4-5,14H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate?
2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate has a molecular weight of 412.53 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13171701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).