bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one

C25H21F6NO5S3 — CID 53375276

IUPACbis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one
SMILESCc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)C)ccc32)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H21OS.C2F6NO4S2/c1-15(2)17-10-13-22-20(14-17)23(24)19-6-4-5-7-21(19)25(22)18-11-8-16(3)9-12-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-15H,1-3H3;/q+1;-1
InChIKeyAMNSHJSZVRIHGE-UHFFFAOYSA-N
MW625.63 g/mol
LogP7.58
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one

bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one (PubChem CID 53375276) has the molecular formula C25H21F6NO5S3 and a molecular weight of 625.63 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one
PubChem CID53375276
Molecular FormulaC25H21F6NO5S3
Molecular Weight625.63 g/mol
Exact Mass625.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one
SMILESCc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)C)ccc32)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H21OS.C2F6NO4S2/c1-15(2)17-10-13-22-20(14-17)23(24)19-6-4-5-7-21(19)25(22)18-11-8-16(3)9-12-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-15H,1-3H3;/q+1;-1
InChIKeyAMNSHJSZVRIHGE-UHFFFAOYSA-N
XLogP7.58
TPSA99.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 57.58
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'}

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Related Compounds

pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride
CID 160801632
10-(4-dodecylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;pentafluoro-λ5-stibane;fluoride
CID 159501382
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 139203165
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 158994806
(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate
CID 175484363
10-(3-fluorophenyl)thioxanthen-10-ium-9-one
CID 148765413
9,10-dimethyl-2-propan-2-ylphenanthrene
CID 140734876
2-(4-methylphenyl)-5-propan-2-yl-1H-indole-3-carbaldehyde
CID 3799068
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
3,5-bis(trifluoromethyl)benzenesulfonate;10-(2-methylphenyl)thioxanthen-10-ium-9-one
CID 86615282

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one (CID 53375276) is bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one is Cc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)C)ccc32)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
The InChIKey is AMNSHJSZVRIHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21OS.C2F6NO4S2/c1-15(2)17-10-13-22-20(14-17)23(24)19-6-4-5-7-21(19)25(22)18-11-8-16(3)9-12-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-15H,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one has a molecular weight of 625.63 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one is sourced from PubChem (CID 53375276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).