O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate

C24H20F3NO4S2 — CID 22402892

IUPACO-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
SMILESCc1cccc(C)c1OC(=S)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H20NOS.CHF3O3S/c1-15-9-8-10-16(2)22(15)25-23(26)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyMRQKMXKQARCHCJ-UHFFFAOYSA-M
MW507.56 g/mol
LogP5.24
Rot. Bonds2

About O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate

O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate (PubChem CID 22402892) has the molecular formula C24H20F3NO4S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate.

Molecular Properties

Compound NameO-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
PubChem CID22402892
Molecular FormulaC24H20F3NO4S2
Molecular Weight507.56 g/mol
Exact Mass507.08
IUPAC NameO-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
SMILESCc1cccc(C)c1OC(=S)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H20NOS.CHF3O3S/c1-15-9-8-10-16(2)22(15)25-23(26)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyMRQKMXKQARCHCJ-UHFFFAOYSA-M
XLogP5.24
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The IUPAC name of O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate (CID 22402892) is O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate.
What is the SMILES notation for O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The canonical SMILES for O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate is Cc1cccc(C)c1OC(=S)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The InChIKey is MRQKMXKQARCHCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20NOS.CHF3O3S/c1-15-9-8-10-16(2)22(15)25-23(26)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate has a molecular weight of 507.56 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate is sourced from PubChem (CID 22402892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).