methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium

C14H13F3NO5S3+ — CID 140753311

IUPACmethyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium
SMILESC[S+](c1ccccc1)c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H13F3NO5S3/c1-24(12-5-3-2-4-6-12)13-9-7-11(8-10-13)23-26(21,22)18-25(19,20)14(15,16)17/h2-10,18H,1H3/q+1
InChIKeyHCFGNDPVEIVDNH-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.42
Rot. Bonds6

About methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium

methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium (PubChem CID 140753311) has the molecular formula C14H13F3NO5S3+ and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium.

Molecular Properties

Compound Namemethyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium
PubChem CID140753311
Molecular FormulaC14H13F3NO5S3+
Molecular Weight428.46 g/mol
Exact Mass427.99
IUPAC Namemethyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium
SMILESC[S+](c1ccccc1)c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H13F3NO5S3/c1-24(12-5-3-2-4-6-12)13-9-7-11(8-10-13)23-26(21,22)18-25(19,20)14(15,16)17/h2-10,18H,1H3/q+1
InChIKeyHCFGNDPVEIVDNH-UHFFFAOYSA-N
XLogP2.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium?
The IUPAC name of methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium (CID 140753311) is methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium.
What is the SMILES notation for methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium?
The canonical SMILES for methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium is C[S+](c1ccccc1)c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium?
The InChIKey is HCFGNDPVEIVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3NO5S3/c1-24(12-5-3-2-4-6-12)13-9-7-11(8-10-13)23-26(21,22)18-25(19,20)14(15,16)17/h2-10,18H,1H3/q+1.
What are the key properties of methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium?
methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium has a molecular weight of 428.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium is sourced from PubChem (CID 140753311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).