(methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate

C15H13F3O7S2 — CID 140988052

IUPAC(methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate
SMILESCS(=O)(=O)OC(Oc1ccccc1)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3O7S2/c1-26(19,20)24-14(12-8-4-2-5-9-12,23-13-10-6-3-7-11-13)25-27(21,22)15(16,17)18/h2-11H,1H3
InChIKeyRKCXMCIJCPDFAK-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.72
Rot. Bonds7

About (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate

(methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate (PubChem CID 140988052) has the molecular formula C15H13F3O7S2 and a molecular weight of 426.39 g/mol. Its IUPAC name is (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate
PubChem CID140988052
Molecular FormulaC15H13F3O7S2
Molecular Weight426.39 g/mol
Exact Mass426.01
IUPAC Name(methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate
SMILESCS(=O)(=O)OC(Oc1ccccc1)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3O7S2/c1-26(19,20)24-14(12-8-4-2-5-9-12,23-13-10-6-3-7-11-13)25-27(21,22)15(16,17)18/h2-11H,1H3
InChIKeyRKCXMCIJCPDFAK-UHFFFAOYSA-N
XLogP2.72
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(hydroxy-iodo-phenylmethyl) methanesulfonate
CID 139864620
1-(1,1-diphenoxyethoxy)-4-(triphenoxymethyl)benzene
CID 157140983
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 159945623
hydrazine;sulfuric acid;trifluoromethylbenzene
CID 174887305
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
CID 87373674
1,1,2,2-tetrafluoro-2-phenoxyethanesulfonyl fluoride
CID 154731388
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
trifluoromethoxybenzene
CID 157402708
acetyl 2-methylsulfonyloxy-2-phenylpropanoate
CID 174632352
2-fluoro-2-phenoxypentanoic acid
CID 70113612

Frequently Asked Questions

What is the IUPAC name of (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate?
The IUPAC name of (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate (CID 140988052) is (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate.
What is the SMILES notation for (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate?
The canonical SMILES for (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate is CS(=O)(=O)OC(Oc1ccccc1)(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate?
The InChIKey is RKCXMCIJCPDFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O7S2/c1-26(19,20)24-14(12-8-4-2-5-9-12,23-13-10-6-3-7-11-13)25-27(21,22)15(16,17)18/h2-11H,1H3.
What are the key properties of (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate?
(methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate has a molecular weight of 426.39 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate is sourced from PubChem (CID 140988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).