1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium

C24H20F3O4S+ — CID 164686364

IUPAC1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium
SMILESCOc1cc(OC)c2c(-c3ccccc3C(F)(F)F)c3c(OC)cc(OC)cc3[s+]c2c1
InChIInChI=1S/C24H20F3O4S/c1-28-13-9-17(30-3)22-19(11-13)32-20-12-14(29-2)10-18(31-4)23(20)21(22)15-7-5-6-8-16(15)24(25,26)27/h5-12H,1-4H3/q+1
InChIKeyPGMPPTGFBFTZIC-UHFFFAOYSA-N
MW461.48 g/mol
LogP7.06
Rot. Bonds5

About 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium

1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium (PubChem CID 164686364) has the molecular formula C24H20F3O4S+ and a molecular weight of 461.48 g/mol. Its IUPAC name is 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium.

Molecular Properties

Compound Name1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium
PubChem CID164686364
Molecular FormulaC24H20F3O4S+
Molecular Weight461.48 g/mol
Exact Mass461.10
IUPAC Name1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium
SMILESCOc1cc(OC)c2c(-c3ccccc3C(F)(F)F)c3c(OC)cc(OC)cc3[s+]c2c1
InChIInChI=1S/C24H20F3O4S/c1-28-13-9-17(30-3)22-19(11-13)32-20-12-14(29-2)10-18(31-4)23(20)21(22)15-7-5-6-8-16(15)24(25,26)27/h5-12H,1-4H3/q+1
InChIKeyPGMPPTGFBFTZIC-UHFFFAOYSA-N
XLogP7.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-methoxy-2,6-bis[2-(trifluoromethyl)phenyl]pyridine
CID 134618215
3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
CID 102369607
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
3-methoxy-5-[2-(trifluoromethyl)phenyl]pyridine
CID 134627152
4-methoxy-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyridine
CID 134628438
4-methoxy-2-[2-(trifluoromethyl)phenoxy]benzonitrile
CID 81296767
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
1-[3,4-dimethoxy-5-[2-(trifluoromethyl)phenyl]phenyl]-N-methylethanamine
CID 110447814
2-(5-tert-butyl-2-methoxyphenyl)-5-[2-(trifluoromethyl)phenyl]furan
CID 167864765
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium?
The IUPAC name of 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium (CID 164686364) is 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium.
What is the SMILES notation for 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium?
The canonical SMILES for 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium is COc1cc(OC)c2c(-c3ccccc3C(F)(F)F)c3c(OC)cc(OC)cc3[s+]c2c1.
What is the InChIKey of 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium?
The InChIKey is PGMPPTGFBFTZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3O4S/c1-28-13-9-17(30-3)22-19(11-13)32-20-12-14(29-2)10-18(31-4)23(20)21(22)15-7-5-6-8-16(15)24(25,26)27/h5-12H,1-4H3/q+1.
What are the key properties of 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium?
1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium has a molecular weight of 461.48 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium is sourced from PubChem (CID 164686364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).