bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium

C12H12F9NO6S3 — CID 158944221

IUPACbis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium
SMILESCc1cc[n+](C)cc1C.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12N.C4F9O6S3/c1-7-4-5-9(3)6-8(7)2;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h4-6H,1-3H3;/q+1;-1
InChIKeyJKPTZZHJFGCFLQ-UHFFFAOYSA-N
MW533.41 g/mol
LogP2.37
Rot. Bonds3

About bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium (PubChem CID 158944221) has the molecular formula C12H12F9NO6S3 and a molecular weight of 533.41 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium
PubChem CID158944221
Molecular FormulaC12H12F9NO6S3
Molecular Weight533.41 g/mol
Exact Mass532.97
IUPAC Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium
SMILESCc1cc[n+](C)cc1C.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12N.C4F9O6S3/c1-7-4-5-9(3)6-8(7)2;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h4-6H,1-3H3;/q+1;-1
InChIKeyJKPTZZHJFGCFLQ-UHFFFAOYSA-N
XLogP2.37
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium (CID 158944221) is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium is Cc1cc[n+](C)cc1C.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium?
The InChIKey is JKPTZZHJFGCFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N.C4F9O6S3/c1-7-4-5-9(3)6-8(7)2;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h4-6H,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium?
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium has a molecular weight of 533.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium is sourced from PubChem (CID 158944221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).