(4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C28H20F3NO5S — CID 139076321

IUPAC(4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(-c3ccccc3)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H20NO2.CHF3O3S/c1-28-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)28)27(29)30-21-17-15-20(16-18-21)19-9-3-2-4-10-19;2-1(3,4)8(5,6)7/h2-18H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyUOGWPGPQXUZYOC-UHFFFAOYSA-M
MW539.53 g/mol
LogP5.76
Rot. Bonds3

About (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 139076321) has the molecular formula C28H20F3NO5S and a molecular weight of 539.53 g/mol. Its IUPAC name is (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID139076321
Molecular FormulaC28H20F3NO5S
Molecular Weight539.53 g/mol
Exact Mass539.10
IUPAC Name(4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(-c3ccccc3)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H20NO2.CHF3O3S/c1-28-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)28)27(29)30-21-17-15-20(16-18-21)19-9-3-2-4-10-19;2-1(3,4)8(5,6)7/h2-18H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyUOGWPGPQXUZYOC-UHFFFAOYSA-M
XLogP5.76
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 139076321) is (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=O)Oc2ccc(-c3ccccc3)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is UOGWPGPQXUZYOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20NO2.CHF3O3S/c1-28-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)28)27(29)30-21-17-15-20(16-18-21)19-9-3-2-4-10-19;2-1(3,4)8(5,6)7/h2-18H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 539.53 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 139076321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).