[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate

C10H11F3O4S — CID 15970770

IUPAC[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3O4S/c1-18(14,15)17-9(10(11,12)13)16-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
InChIKeyLLMCGXBLAZTPLU-SECBINFHSA-N
MW284.25 g/mol
LogP2.07
Rot. Bonds5

About [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate

[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate (PubChem CID 15970770) has the molecular formula C10H11F3O4S and a molecular weight of 284.25 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
PubChem CID15970770
Molecular FormulaC10H11F3O4S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3O4S/c1-18(14,15)17-9(10(11,12)13)16-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
InChIKeyLLMCGXBLAZTPLU-SECBINFHSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.07
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

[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate
CID 102122262
1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate
CID 151822916
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid
CID 23034370
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
CID 129057985
[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate
CID 11842784
methylsulfonylmethoxymethylbenzene
CID 118027529
benzyl methanesulfonate;formaldehyde
CID 175233269
(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
CID 174250486
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
[chlorosulfonyloxy(methoxy)methoxy]methylbenzene
CID 175443865

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate (CID 15970770) is [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate is CS(=O)(=O)O[C@@H](OCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate?
The InChIKey is LLMCGXBLAZTPLU-SECBINFHSA-N. The full InChI is InChI=1S/C10H11F3O4S/c1-18(14,15)17-9(10(11,12)13)16-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate?
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate has a molecular weight of 284.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate is sourced from PubChem (CID 15970770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).