[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate

C25H19F3O7S2 — CID 171446907

IUPAC[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(Oc3ccc(OS(=O)(=O)C(F)(F)F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1
InChIInChI=1S/C25H19F3O7S2/c1-33-20-10-14-23-17(15-20)5-13-22(16-3-11-21(12-4-16)36(2,29)30)24(23)34-18-6-8-19(9-7-18)35-37(31,32)25(26,27)28/h3-15H,1-2H3
InChIKeyTVTCLYQLMAXPQN-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.94
Rot. Bonds7

About [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate

[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate (PubChem CID 171446907) has the molecular formula C25H19F3O7S2 and a molecular weight of 552.55 g/mol. Its IUPAC name is [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate
PubChem CID171446907
Molecular FormulaC25H19F3O7S2
Molecular Weight552.55 g/mol
Exact Mass552.05
IUPAC Name[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(Oc3ccc(OS(=O)(=O)C(F)(F)F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1
InChIInChI=1S/C25H19F3O7S2/c1-33-20-10-14-23-17(15-20)5-13-22(16-3-11-21(12-4-16)36(2,29)30)24(23)34-18-6-8-19(9-7-18)35-37(31,32)25(26,27)28/h3-15H,1-2H3
InChIKeyTVTCLYQLMAXPQN-UHFFFAOYSA-N
XLogP5.94
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate (CID 171446907) is [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate is COc1ccc2c(Oc3ccc(OS(=O)(=O)C(F)(F)F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1.
What is the InChIKey of [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate?
The InChIKey is TVTCLYQLMAXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O7S2/c1-33-20-10-14-23-17(15-20)5-13-22(16-3-11-21(12-4-16)36(2,29)30)24(23)34-18-6-8-19(9-7-18)35-37(31,32)25(26,27)28/h3-15H,1-2H3.
What are the key properties of [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate?
[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate has a molecular weight of 552.55 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 171446907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).