[(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate

C20H22F4O6S2 — CID 101449253

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](F)[C@@H](F)[C@H](F)[C@H](F)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22F4O6S2/c1-13-3-7-15(8-4-13)31(25,26)29-11-17(21)19(23)20(24)18(22)12-30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeyAWRXHLZTYFQICP-UAFMIMERSA-N
MW498.52 g/mol
LogP3.77
Rot. Bonds11

About [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate

[(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate (PubChem CID 101449253) has the molecular formula C20H22F4O6S2 and a molecular weight of 498.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
PubChem CID101449253
Molecular FormulaC20H22F4O6S2
Molecular Weight498.52 g/mol
Exact Mass498.08
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](F)[C@@H](F)[C@H](F)[C@H](F)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22F4O6S2/c1-13-3-7-15(8-4-13)31(25,26)29-11-17(21)19(23)20(24)18(22)12-30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeyAWRXHLZTYFQICP-UAFMIMERSA-N
XLogP3.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Butyl-p-toluenesulfonate
CID 13066
Triethylene glycol di-p-tosylate
CID 316652
Cyclohexyl p-toluenesulfonate
CID 13722
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
Ethylene glycol ditosylate
CID 228289
3,6,9,12-Tetraoxatetradecane-1,14-diyl bis(4-methylbenzenesulfonate)
CID 361968
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Toluene-p-sulphonic anhydride
CID 77773
Hexyl p-Toluenesulfonate
CID 220448
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate (CID 101449253) is [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](F)[C@@H](F)[C@H](F)[C@H](F)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The InChIKey is AWRXHLZTYFQICP-UAFMIMERSA-N. The full InChI is InChI=1S/C20H22F4O6S2/c1-13-3-7-15(8-4-13)31(25,26)29-11-17(21)19(23)20(24)18(22)12-30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
[(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate has a molecular weight of 498.52 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101449253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).