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

C17H15F3O4S — CID 134881047

IUPAC[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@H]2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3O4S/c1-11-5-7-14(8-6-11)25(21,22)23-10-15-16(24-15)12-3-2-4-13(9-12)17(18,19)20/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1
InChIKeyDSRRVCPAHJPVRC-CVEARBPZSA-N
MW372.36 g/mol
LogP3.86
Rot. Bonds5

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

[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134881047) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID134881047
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@H]2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3O4S/c1-11-5-7-14(8-6-11)25(21,22)23-10-15-16(24-15)12-3-2-4-13(9-12)17(18,19)20/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1
InChIKeyDSRRVCPAHJPVRC-CVEARBPZSA-N
XLogP3.86
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.86
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

2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
[2,2,2-Trifluoro-1-(4-methylphenyl)ethyl] 4-methylbenzenesulfonate
CID 285388
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
[2,2-Difluoro-1-(3-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004331
(r)-1-(3-Trifluoromethylphenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 18602797
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
2-(2-(Benzyloxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 14004864
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 134881047) is [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DSRRVCPAHJPVRC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H15F3O4S/c1-11-5-7-14(8-6-11)25(21,22)23-10-15-16(24-15)12-3-2-4-13(9-12)17(18,19)20/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 372.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134881047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).