4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate

C22H14F3O4S+ — CID 162542714

IUPAC4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
SMILESCOc1ccc(C(=O)[O-])cc1[S+]1c2ccccc2C(=O)C2=[C+]C(C(F)(F)F)=CCC21
InChIInChI=1S/C22H14F3O4S/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/h2-8,10,18H,9H2,1H3/q+1
InChIKeyOBBKYELKLRPIHF-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.28
Rot. Bonds3

About 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate

4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate (PubChem CID 162542714) 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)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate.

Molecular Properties

Compound Name4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
PubChem CID162542714
Molecular FormulaC22H14F3O4S+
Molecular Weight431.41 g/mol
Exact Mass431.06
IUPAC Name4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
SMILESCOc1ccc(C(=O)[O-])cc1[S+]1c2ccccc2C(=O)C2=[C+]C(C(F)(F)F)=CCC21
InChIInChI=1S/C22H14F3O4S/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/h2-8,10,18H,9H2,1H3/q+1
InChIKeyOBBKYELKLRPIHF-UHFFFAOYSA-N
XLogP3.28
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
The IUPAC name of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate (CID 162542714) is 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate.
What is the SMILES notation for 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
The canonical SMILES for 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate is COc1ccc(C(=O)[O-])cc1[S+]1c2ccccc2C(=O)C2=[C+]C(C(F)(F)F)=CCC21.
What is the InChIKey of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
The InChIKey is OBBKYELKLRPIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3O4S/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/h2-8,10,18H,9H2,1H3/q+1.
What are the key properties of 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate has a molecular weight of 431.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate is sourced from PubChem (CID 162542714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).