phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate

C22H18F3NO6S — CID 139078630

IUPACphenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21.O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H16NO2.CHF3O3S.H2O/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15;2-1(3,4)8(5,6)7;/h2-14H,1H3;(H,5,6,7);1H2/q+1;;/p-1
InChIKeyQQGYWZSEAQIHQO-UHFFFAOYSA-M
MW481.45 g/mol
LogP3.26
Rot. Bonds2

About phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate

phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate (PubChem CID 139078630) has the molecular formula C22H18F3NO6S and a molecular weight of 481.45 g/mol. Its IUPAC name is phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate.

Molecular Properties

Compound Namephenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate
PubChem CID139078630
Molecular FormulaC22H18F3NO6S
Molecular Weight481.45 g/mol
Exact Mass481.08
IUPAC Namephenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21.O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H16NO2.CHF3O3S.H2O/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15;2-1(3,4)8(5,6)7;/h2-14H,1H3;(H,5,6,7);1H2/q+1;;/p-1
InChIKeyQQGYWZSEAQIHQO-UHFFFAOYSA-M
XLogP3.26
TPSA118.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.26
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 phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate?
The IUPAC name of phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate (CID 139078630) is phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate.
What is the SMILES notation for phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate?
The canonical SMILES for phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate is C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21.O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate?
The InChIKey is QQGYWZSEAQIHQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16NO2.CHF3O3S.H2O/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15;2-1(3,4)8(5,6)7;/h2-14H,1H3;(H,5,6,7);1H2/q+1;;/p-1.
What are the key properties of phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate?
phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate has a molecular weight of 481.45 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate;hydrate is sourced from PubChem (CID 139078630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).