carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide

C11H14F3NO4S2 — CID 158994806

IUPACcarbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.[CH3+]
InChIInChI=1S/C10H11F3NO4S2.CH3/c1-7(2)8-3-5-9(6-4-8)19(15,16)14-20(17,18)10(11,12)13;/h3-7H,1-2H3;1H3/q-1;+1
InChIKeyJQPIYRMLYBOAOK-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.17
Rot. Bonds4

About carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide

carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 158994806) has the molecular formula C11H14F3NO4S2 and a molecular weight of 345.36 g/mol. Its IUPAC name is carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Namecarbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID158994806
Molecular FormulaC11H14F3NO4S2
Molecular Weight345.36 g/mol
Exact Mass345.03
IUPAC Namecarbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.[CH3+]
InChIInChI=1S/C10H11F3NO4S2.CH3/c1-7(2)8-3-5-9(6-4-8)19(15,16)14-20(17,18)10(11,12)13;/h3-7H,1-2H3;1H3/q-1;+1
InChIKeyJQPIYRMLYBOAOK-UHFFFAOYSA-N
XLogP3.17
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide (CID 158994806) is carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide is CC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.[CH3+].
What is the InChIKey of carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is JQPIYRMLYBOAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3NO4S2.CH3/c1-7(2)8-3-5-9(6-4-8)19(15,16)14-20(17,18)10(11,12)13;/h3-7H,1-2H3;1H3/q-1;+1.
What are the key properties of carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 345.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 158994806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).