O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate

C22H16F3NO5S2 — CID 22402872

IUPACO-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=S)Oc2ccc(O)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H15NO2S.CHF3O3S/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(25)24-15-12-10-14(23)11-13-15;2-1(3,4)8(5,6)7/h2-13H,1H3;(H,5,6,7)
InChIKeyKRJFUWDQMQIVNH-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.33
Rot. Bonds2

About O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate

O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate (PubChem CID 22402872) has the molecular formula C22H16F3NO5S2 and a molecular weight of 495.50 g/mol. Its IUPAC name is O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate.

Molecular Properties

Compound NameO-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
PubChem CID22402872
Molecular FormulaC22H16F3NO5S2
Molecular Weight495.50 g/mol
Exact Mass495.04
IUPAC NameO-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=S)Oc2ccc(O)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H15NO2S.CHF3O3S/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(25)24-15-12-10-14(23)11-13-15;2-1(3,4)8(5,6)7/h2-13H,1H3;(H,5,6,7)
InChIKeyKRJFUWDQMQIVNH-UHFFFAOYSA-N
XLogP4.33
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The IUPAC name of O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate (CID 22402872) is O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate.
What is the SMILES notation for O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The canonical SMILES for O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=S)Oc2ccc(O)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The InChIKey is KRJFUWDQMQIVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S.CHF3O3S/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(25)24-15-12-10-14(23)11-13-15;2-1(3,4)8(5,6)7/h2-13H,1H3;(H,5,6,7).
What are the key properties of O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate has a molecular weight of 495.50 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate is sourced from PubChem (CID 22402872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).