[2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate

C29H21F3O5S — CID 58589894

IUPAC[2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc2ccccc2c1-c1c(OC)c(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C29H21F3O5S/c1-35-25-16-15-18-9-3-5-11-20(18)26(25)27-21-12-6-4-10-19(21)17-23(28(27)36-2)22-13-7-8-14-24(22)37-38(33,34)29(30,31)32/h3-17H,1-2H3
InChIKeyTYYODYGAEBWFIB-UHFFFAOYSA-N
MW538.54 g/mol
LogP7.57
Rot. Bonds6

About [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate

[2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 58589894) has the molecular formula C29H21F3O5S and a molecular weight of 538.54 g/mol. Its IUPAC name is [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID58589894
Molecular FormulaC29H21F3O5S
Molecular Weight538.54 g/mol
Exact Mass538.11
IUPAC Name[2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc2ccccc2c1-c1c(OC)c(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C29H21F3O5S/c1-35-25-16-15-18-9-3-5-11-20(18)26(25)27-21-12-6-4-10-19(21)17-23(28(27)36-2)22-13-7-8-14-24(22)37-38(33,34)29(30,31)32/h3-17H,1-2H3
InChIKeyTYYODYGAEBWFIB-UHFFFAOYSA-N
XLogP7.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate (CID 58589894) is [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate is COc1ccc2ccccc2c1-c1c(OC)c(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc2ccccc12.
What is the InChIKey of [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is TYYODYGAEBWFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3O5S/c1-35-25-16-15-18-9-3-5-11-20(18)26(25)27-21-12-6-4-10-19(21)17-23(28(27)36-2)22-13-7-8-14-24(22)37-38(33,34)29(30,31)32/h3-17H,1-2H3.
What are the key properties of [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
[2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 538.54 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58589894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).