[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate

C16H15F3O4S — CID 10861309

IUPAC[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4S/c1-12-7-9-14(10-8-12)24(20,21)23-15(16(17,18)19)22-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyGDRBHDMZOBCCEO-HNNXBMFYSA-N
MW360.35 g/mol
LogP3.81
Rot. Bonds6

About [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate

[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate (PubChem CID 10861309) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate
PubChem CID10861309
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4S/c1-12-7-9-14(10-8-12)24(20,21)23-15(16(17,18)19)22-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyGDRBHDMZOBCCEO-HNNXBMFYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
(Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 2775939
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
(2,2-Difluoro-1-phenylethenyl) 4-methylbenzenesulfonate
CID 102261045
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
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
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909
(2,6-Difluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 150951215

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate (CID 10861309) is [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The InChIKey is GDRBHDMZOBCCEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-12-7-9-14(10-8-12)24(20,21)23-15(16(17,18)19)22-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate?
[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate has a molecular weight of 360.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10861309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).