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

C23H17F5O4S — CID 87554726

IUPAC[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(c3ccc(F)cc3F)O[C@H]2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H17F5O4S/c1-14-6-9-16(10-7-14)33(29,30)31-13-22(19-11-8-15(24)12-20(19)25)21(32-22)17-4-2-3-5-18(17)23(26,27)28/h2-12,21H,13H2,1H3/t21-,22-/m0/s1
InChIKeyRHSAVZADPPEONA-VXKWHMMOSA-N
MW484.44 g/mol
LogP5.66
Rot. Bonds6

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

[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87554726) has the molecular formula C23H17F5O4S and a molecular weight of 484.44 g/mol. Its IUPAC name is [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87554726
Molecular FormulaC23H17F5O4S
Molecular Weight484.44 g/mol
Exact Mass484.08
IUPAC Name[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(c3ccc(F)cc3F)O[C@H]2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H17F5O4S/c1-14-6-9-16(10-7-14)33(29,30)31-13-22(19-11-8-15(24)12-20(19)25)21(32-22)17-4-2-3-5-18(17)23(26,27)28/h2-12,21H,13H2,1H3/t21-,22-/m0/s1
InChIKeyRHSAVZADPPEONA-VXKWHMMOSA-N
XLogP5.66
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 55.66
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

[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 54036282
[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14535841
2-[2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol
CID 142784988
[(2S,3S)-2-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 54488264
[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 11308088
[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
CID 58948727
[(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
[(3R,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
CID 11762142
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
CID 71573480
[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl 4-methylbenzenesulfonate
CID 118564110
[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
CID 59378250
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 87554726) is [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]2(c3ccc(F)cc3F)O[C@H]2c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RHSAVZADPPEONA-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H17F5O4S/c1-14-6-9-16(10-7-14)33(29,30)31-13-22(19-11-8-15(24)12-20(19)25)21(32-22)17-4-2-3-5-18(17)23(26,27)28/h2-12,21H,13H2,1H3/t21-,22-/m0/s1.
What are the key properties of [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 484.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87554726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).