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

C15H13F3O4S — CID 102122262

IUPAC[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate
SMILESO=S(=O)(O[C@@H](OCc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3O4S/c16-15(17,18)14(21-11-12-7-3-1-4-8-12)22-23(19,20)13-9-5-2-6-10-13/h1-10,14H,11H2/t14-/m1/s1
InChIKeyJPCYHVFASXQRSX-CQSZACIVSA-N
MW346.33 g/mol
LogP3.50
Rot. Bonds6

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

[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate (PubChem CID 102122262) has the molecular formula C15H13F3O4S and a molecular weight of 346.33 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate
PubChem CID102122262
Molecular FormulaC15H13F3O4S
Molecular Weight346.33 g/mol
Exact Mass346.05
IUPAC Name[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate
SMILESO=S(=O)(O[C@@H](OCc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3O4S/c16-15(17,18)14(21-11-12-7-3-1-4-8-12)22-23(19,20)13-9-5-2-6-10-13/h1-10,14H,11H2/t14-/m1/s1
InChIKeyJPCYHVFASXQRSX-CQSZACIVSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.50
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] methanesulfonate
CID 15970770
1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate
CID 151822916
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537
[(E)-3-(benzenesulfonyl)-1-phenylprop-2-enoxy]methylbenzene
CID 134898677
CID 158339073
CID 158339073
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
3-(benzenesulfonyl)pent-4-en-2-yloxymethylbenzene
CID 66573502
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
CID 101332301

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate (CID 102122262) is [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate is O=S(=O)(O[C@@H](OCc1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate?
The InChIKey is JPCYHVFASXQRSX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13F3O4S/c16-15(17,18)14(21-11-12-7-3-1-4-8-12)22-23(19,20)13-9-5-2-6-10-13/h1-10,14H,11H2/t14-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate?
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate has a molecular weight of 346.33 g/mol, XLogP of 3.50, 6 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] benzenesulfonate is sourced from PubChem (CID 102122262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).