3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium

C33H20F6O5S2 — CID 23054141

IUPAC3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C8H4F6O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-17H;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyXVVQVGJODIWMEB-UHFFFAOYSA-M
MW674.64 g/mol
LogP8.67
Rot. Bonds4

About 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium

3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium (PubChem CID 23054141) has the molecular formula C33H20F6O5S2 and a molecular weight of 674.64 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
PubChem CID23054141
Molecular FormulaC33H20F6O5S2
Molecular Weight674.64 g/mol
Exact Mass674.07
IUPAC Name3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C8H4F6O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-17H;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyXVVQVGJODIWMEB-UHFFFAOYSA-M
XLogP8.67
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.64
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;(9-oxoxanthen-2-yl)-diphenylsulfanium?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium (CID 23054141) is 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium is O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium?
The InChIKey is XVVQVGJODIWMEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17O2S.C8H4F6O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-17H;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium?
3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium has a molecular weight of 674.64 g/mol, XLogP of 8.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium is sourced from PubChem (CID 23054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).