3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate

C11H13F3O6S2 — CID 14868885

IUPAC3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O6S2/c1-9-3-5-10(6-4-9)21(15,16)19-7-2-8-20-22(17,18)11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyTYFDEGKMGZWXQH-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.96
Rot. Bonds7

About 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate

3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate (PubChem CID 14868885) has the molecular formula C11H13F3O6S2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate
PubChem CID14868885
Molecular FormulaC11H13F3O6S2
Molecular Weight362.35 g/mol
Exact Mass362.01
IUPAC Name3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O6S2/c1-9-3-5-10(6-4-9)21(15,16)19-7-2-8-20-22(17,18)11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyTYFDEGKMGZWXQH-UHFFFAOYSA-N
XLogP1.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Propyl p-toluenesulfonate
CID 69035
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
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

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate (CID 14868885) is 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate?
The InChIKey is TYFDEGKMGZWXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O6S2/c1-9-3-5-10(6-4-9)21(15,16)19-7-2-8-20-22(17,18)11(12,13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate?
3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate has a molecular weight of 362.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14868885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).