[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate

C20H21F3O4S — CID 90087057

IUPAC[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@](C)(c3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C20H21F3O4S/c1-14-3-9-18(10-4-14)28(24,25)26-13-17-11-12-19(2,27-17)15-5-7-16(8-6-15)20(21,22)23/h3-10,17H,11-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyDXPGPBUTKOSLNA-IEBWSBKVSA-N
MW414.45 g/mol
LogP4.81
Rot. Bonds5

About [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90087057) has the molecular formula C20H21F3O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID90087057
Molecular FormulaC20H21F3O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@](C)(c3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C20H21F3O4S/c1-14-3-9-18(10-4-14)28(24,25)26-13-17-11-12-19(2,27-17)15-5-7-16(8-6-15)20(21,22)23/h3-10,17H,11-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyDXPGPBUTKOSLNA-IEBWSBKVSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
2-[[(2R,5S)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]ethanol
CID 90073914
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
CID 164605278
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate
CID 118564110
[7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 87637381

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 90087057) is [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@](C)(c3ccc(C(F)(F)F)cc3)O2)cc1.
What is the InChIKey of [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DXPGPBUTKOSLNA-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H21F3O4S/c1-14-3-9-18(10-4-14)28(24,25)26-13-17-11-12-19(2,27-17)15-5-7-16(8-6-15)20(21,22)23/h3-10,17H,11-13H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 414.45 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90087057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).