[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate

C12H13F3O6S — CID 135016339

IUPAC[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cccc(C2OCCCO2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O6S/c1-18-9-5-2-4-8(11-19-6-3-7-20-11)10(9)21-22(16,17)12(13,14)15/h2,4-5,11H,3,6-7H2,1H3
InChIKeyLRTPBWZPVDNXKI-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.36
Rot. Bonds4

About [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate

[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 135016339) has the molecular formula C12H13F3O6S and a molecular weight of 342.29 g/mol. Its IUPAC name is [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate
PubChem CID135016339
Molecular FormulaC12H13F3O6S
Molecular Weight342.29 g/mol
Exact Mass342.04
IUPAC Name[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cccc(C2OCCCO2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O6S/c1-18-9-5-2-4-8(11-19-6-3-7-20-11)10(9)21-22(16,17)12(13,14)15/h2,4-5,11H,3,6-7H2,1H3
InChIKeyLRTPBWZPVDNXKI-UHFFFAOYSA-N
XLogP2.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate (CID 135016339) is [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate is COc1cccc(C2OCCCO2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is LRTPBWZPVDNXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O6S/c1-18-9-5-2-4-8(11-19-6-3-7-20-11)10(9)21-22(16,17)12(13,14)15/h2,4-5,11H,3,6-7H2,1H3.
What are the key properties of [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate?
[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 342.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135016339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).