[4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate

C16H13BF4O6S — CID 24965911

IUPAC[4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1COB1OCC(c2ccccc2)O1)C(F)(F)F
InChIInChI=1S/C16H13BF4O6S/c18-13-6-7-14(27-28(22,23)16(19,20)21)12(8-13)9-24-17-25-10-15(26-17)11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKeyICTCMQHSRHSYDX-UHFFFAOYSA-N
MW420.15 g/mol
LogP3.34
Rot. Bonds6

About [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate

[4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate (PubChem CID 24965911) has the molecular formula C16H13BF4O6S and a molecular weight of 420.15 g/mol. Its IUPAC name is [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate
PubChem CID24965911
Molecular FormulaC16H13BF4O6S
Molecular Weight420.15 g/mol
Exact Mass420.05
IUPAC Name[4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1COB1OCC(c2ccccc2)O1)C(F)(F)F
InChIInChI=1S/C16H13BF4O6S/c18-13-6-7-14(27-28(22,23)16(19,20)21)12(8-13)9-24-17-25-10-15(26-17)11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKeyICTCMQHSRHSYDX-UHFFFAOYSA-N
XLogP3.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate (CID 24965911) is [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(F)cc1COB1OCC(c2ccccc2)O1)C(F)(F)F.
What is the InChIKey of [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ICTCMQHSRHSYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BF4O6S/c18-13-6-7-14(27-28(22,23)16(19,20)21)12(8-13)9-24-17-25-10-15(26-17)11-4-2-1-3-5-11/h1-8,15H,9-10H2.
What are the key properties of [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
[4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 420.15 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[(4-phenyl-1,3,2-dioxaborolan-2-yl)oxymethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24965911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).