(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate

C20H15F3O4S2 — CID 142712288

IUPAC(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate
SMILESCOc1ccc(SOS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H15F3O4S2/c1-26-16-12-13-17(28-27-29(24,25)20(21,22)23)19(15-10-6-3-7-11-15)18(16)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyBIRUXWCKGDJLKP-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.90
Rot. Bonds6

About (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate

(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate (PubChem CID 142712288) has the molecular formula C20H15F3O4S2 and a molecular weight of 440.46 g/mol. Its IUPAC name is (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate
PubChem CID142712288
Molecular FormulaC20H15F3O4S2
Molecular Weight440.46 g/mol
Exact Mass440.04
IUPAC Name(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate
SMILESCOc1ccc(SOS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H15F3O4S2/c1-26-16-12-13-17(28-27-29(24,25)20(21,22)23)19(15-10-6-3-7-11-15)18(16)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyBIRUXWCKGDJLKP-UHFFFAOYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate?
The IUPAC name of (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate (CID 142712288) is (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate?
The canonical SMILES for (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate is COc1ccc(SOS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate?
The InChIKey is BIRUXWCKGDJLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O4S2/c1-26-16-12-13-17(28-27-29(24,25)20(21,22)23)19(15-10-6-3-7-11-15)18(16)14-8-4-2-5-9-14/h2-13H,1H3.
What are the key properties of (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate?
(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate has a molecular weight of 440.46 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 142712288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).