CID 15229707

C23H20FNO5S — CID 15229707

IUPAC—
SMILESCc1cc(C)c2c(C(=O)Oc3ccccc3)c3ccccc3[n+](C)c2c1.O=S(=O)([O-])F
InChIInChI=1S/C23H20NO2.FHO3S/c1-15-13-16(2)21-20(14-15)24(3)19-12-8-7-11-18(19)22(21)23(25)26-17-9-5-4-6-10-17;1-5(2,3)4/h4-14H,1-3H3;(H,2,3,4)/q+1;/p-1
InChIKeyLJHIJGFEUYLVAF-UHFFFAOYSA-M
MW441.48 g/mol
LogP4.07
Rot. Bonds2

About CID 15229707

CID 15229707 (PubChem CID 15229707) has the molecular formula C23H20FNO5S and a molecular weight of 441.48 g/mol.

Molecular Properties

Compound NameCID 15229707
PubChem CID15229707
Molecular FormulaC23H20FNO5S
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC Name—
SMILESCc1cc(C)c2c(C(=O)Oc3ccccc3)c3ccccc3[n+](C)c2c1.O=S(=O)([O-])F
InChIInChI=1S/C23H20NO2.FHO3S/c1-15-13-16(2)21-20(14-15)24(3)19-12-8-7-11-18(19)22(21)23(25)26-17-9-5-4-6-10-17;1-5(2,3)4/h4-14H,1-3H3;(H,2,3,4)/q+1;/p-1
InChIKeyLJHIJGFEUYLVAF-UHFFFAOYSA-M
XLogP4.07
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.07
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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Related Compounds

1,3,10-trimethylacridin-10-ium-9-carboxylate
CID 23057245
CID 15288394
CID 15288394
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 18923170
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
CID 87722610
CID 87722610
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 139025619
O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
CID 22402892

Frequently Asked Questions

What is the IUPAC name of CID 15229707?
The IUPAC name of CID 15229707 (CID 15229707) is not available.
What is the SMILES notation for CID 15229707?
The canonical SMILES for CID 15229707 is Cc1cc(C)c2c(C(=O)Oc3ccccc3)c3ccccc3[n+](C)c2c1.O=S(=O)([O-])F.
What is the InChIKey of CID 15229707?
The InChIKey is LJHIJGFEUYLVAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20NO2.FHO3S/c1-15-13-16(2)21-20(14-15)24(3)19-12-8-7-11-18(19)22(21)23(25)26-17-9-5-4-6-10-17;1-5(2,3)4/h4-14H,1-3H3;(H,2,3,4)/q+1;/p-1.
What are the key properties of CID 15229707?
CID 15229707 has a molecular weight of 441.48 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15229707 is sourced from PubChem (CID 15229707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).