4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid

C22H14F3O4S+ — CID 148918664

IUPAC4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-[s+]1c2ccccc2c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H13F3O4S/c1-29-16-8-6-12(21(27)28)10-19(16)30-17-5-3-2-4-14(17)20(26)15-11-13(22(23,24)25)7-9-18(15)30/h2-11H,1H3/p+1
InChIKeyPKBQNCNHOJNHAP-UHFFFAOYSA-O
MW431.41 g/mol
LogP5.82
Rot. Bonds3

About 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid

4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid (PubChem CID 148918664) has the molecular formula C22H14F3O4S+ and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid
PubChem CID148918664
Molecular FormulaC22H14F3O4S+
Molecular Weight431.41 g/mol
Exact Mass431.06
IUPAC Name4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-[s+]1c2ccccc2c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H13F3O4S/c1-29-16-8-6-12(21(27)28)10-19(16)30-17-5-3-2-4-14(17)20(26)15-11-13(22(23,24)25)7-9-18(15)30/h2-11H,1H3/p+1
InChIKeyPKBQNCNHOJNHAP-UHFFFAOYSA-O
XLogP5.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163307
[(2S,3S,4R)-4-hydroxy-2-(3-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163313
[(2S,3S,4R)-4-hydroxy-2-(4-methoxyphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163317
[(2S,3S,4R)-4-hydroxy-6-methyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163323
[(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163324
2-Phenoxathiincarboxylic acid
CID 820062
Phenoxathiine-2,8-dicarboxylic acid
CID 20327733
2-[(4-Methoxybenzyl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 20205025
2-[2-Methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 24742785
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
CID 122705360
10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 147124552
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
CID 149359753

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid?
The IUPAC name of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid (CID 148918664) is 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid is COc1ccc(C(=O)O)cc1-[s+]1c2ccccc2c(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid?
The InChIKey is PKBQNCNHOJNHAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H13F3O4S/c1-29-16-8-6-12(21(27)28)10-19(16)30-17-5-3-2-4-14(17)20(26)15-11-13(22(23,24)25)7-9-18(15)30/h2-11H,1H3/p+1.
What are the key properties of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid?
4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid has a molecular weight of 431.41 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid is sourced from PubChem (CID 148918664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).