3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one

C28H18F6O4S2 — CID 86615282

IUPAC3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one
SMILESCc1ccccc1-[s+]1c2ccccc2c(=O)c2ccccc21.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15OS.C8H4F6O3S/c1-14-8-2-5-11-17(14)22-18-12-6-3-9-15(18)20(21)16-10-4-7-13-19(16)22;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h2-13H,1H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyRGBPZOUVHGUPTO-UHFFFAOYSA-M
MW596.57 g/mol
LogP8.03
Rot. Bonds2

About 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one

3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one (PubChem CID 86615282) has the molecular formula C28H18F6O4S2 and a molecular weight of 596.57 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one
PubChem CID86615282
Molecular FormulaC28H18F6O4S2
Molecular Weight596.57 g/mol
Exact Mass596.06
IUPAC Name3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one
SMILESCc1ccccc1-[s+]1c2ccccc2c(=O)c2ccccc21.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15OS.C8H4F6O3S/c1-14-8-2-5-11-17(14)22-18-12-6-3-9-15(18)20(21)16-10-4-7-13-19(16)22;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h2-13H,1H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyRGBPZOUVHGUPTO-UHFFFAOYSA-M
XLogP8.03
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.57
LogP ≤ 58.03
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one (CID 86615282) is 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one is Cc1ccccc1-[s+]1c2ccccc2c(=O)c2ccccc21.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one?
The InChIKey is RGBPZOUVHGUPTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15OS.C8H4F6O3S/c1-14-8-2-5-11-17(14)22-18-12-6-3-9-15(18)20(21)16-10-4-7-13-19(16)22;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h2-13H,1H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one?
3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one has a molecular weight of 596.57 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 86615282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).