[2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate

C23H15ClF3NO4S — CID 86657542

IUPAC[2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(Cl)cccc1-c1ccc(OCc2ccc3ccccc3n2)cc1)C(F)(F)F
InChIInChI=1S/C23H15ClF3NO4S/c24-20-6-3-5-19(22(20)32-33(29,30)23(25,26)27)15-9-12-18(13-10-15)31-14-17-11-8-16-4-1-2-7-21(16)28-17/h1-13H,14H2
InChIKeyQXTYWRBPYSVSOK-UHFFFAOYSA-N
MW493.89 g/mol
LogP6.36
Rot. Bonds6

About [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate

[2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 86657542) has the molecular formula C23H15ClF3NO4S and a molecular weight of 493.89 g/mol. Its IUPAC name is [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID86657542
Molecular FormulaC23H15ClF3NO4S
Molecular Weight493.89 g/mol
Exact Mass493.04
IUPAC Name[2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(Cl)cccc1-c1ccc(OCc2ccc3ccccc3n2)cc1)C(F)(F)F
InChIInChI=1S/C23H15ClF3NO4S/c24-20-6-3-5-19(22(20)32-33(29,30)23(25,26)27)15-9-12-18(13-10-15)31-14-17-11-8-16-4-1-2-7-21(16)28-17/h1-13H,14H2
InChIKeyQXTYWRBPYSVSOK-UHFFFAOYSA-N
XLogP6.36
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.89
LogP ≤ 56.36
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-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate (CID 86657542) is [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1c(Cl)cccc1-c1ccc(OCc2ccc3ccccc3n2)cc1)C(F)(F)F.
What is the InChIKey of [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is QXTYWRBPYSVSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3NO4S/c24-20-6-3-5-19(22(20)32-33(29,30)23(25,26)27)15-9-12-18(13-10-15)31-14-17-11-8-16-4-1-2-7-21(16)28-17/h1-13H,14H2.
What are the key properties of [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate?
[2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 493.89 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[4-(quinolin-2-ylmethoxy)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86657542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).