[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

C23H18F4O4S — CID 54036282

IUPAC[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H18F4O4S/c1-15-6-12-18(13-7-15)32(28,29)30-14-22(16-8-10-17(24)11-9-16)21(31-22)19-4-2-3-5-20(19)23(25,26)27/h2-13,21H,14H2,1H3/t21-,22+/m0/s1
InChIKeyLJEJKGZOBSGHFJ-FCHUYYIVSA-N
MW466.45 g/mol
LogP5.53
Rot. Bonds6

About [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 54036282) has the molecular formula C23H18F4O4S and a molecular weight of 466.45 g/mol. Its IUPAC name is [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID54036282
Molecular FormulaC23H18F4O4S
Molecular Weight466.45 g/mol
Exact Mass466.09
IUPAC Name[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H18F4O4S/c1-15-6-12-18(13-7-15)32(28,29)30-14-22(16-8-10-17(24)11-9-16)21(31-22)19-4-2-3-5-20(19)23(25,26)27/h2-13,21H,14H2,1H3/t21-,22+/m0/s1
InChIKeyLJEJKGZOBSGHFJ-FCHUYYIVSA-N
XLogP5.53
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14535841
[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 87554726
[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 54488264
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
CID 71573480
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599086
[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
CID 59378250
[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 90087057
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 54036282) is [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LJEJKGZOBSGHFJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H18F4O4S/c1-15-6-12-18(13-7-15)32(28,29)30-14-22(16-8-10-17(24)11-9-16)21(31-22)19-4-2-3-5-20(19)23(25,26)27/h2-13,21H,14H2,1H3/t21-,22+/m0/s1.
What are the key properties of [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 466.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54036282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).