2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate

C16H18BrF3O4S — CID 159323323

IUPAC2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[O-][Br+3]([O-])([O-])[O-]
InChIInChI=1S/C16H18F3S.BrO4/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;2-1(3,4)5/h5-6,9-12H,1-4,7-8H2;/q+1;-1
InChIKeyWCBZOXBLRABWDC-UHFFFAOYSA-N
MW443.28 g/mol
LogP1.75
Rot. Bonds1

About 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate

2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate (PubChem CID 159323323) has the molecular formula C16H18BrF3O4S and a molecular weight of 443.28 g/mol. Its IUPAC name is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate.

Molecular Properties

Compound Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate
PubChem CID159323323
Molecular FormulaC16H18BrF3O4S
Molecular Weight443.28 g/mol
Exact Mass442.01
IUPAC Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[O-][Br+3]([O-])([O-])[O-]
InChIInChI=1S/C16H18F3S.BrO4/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;2-1(3,4)5/h5-6,9-12H,1-4,7-8H2;/q+1;-1
InChIKeyWCBZOXBLRABWDC-UHFFFAOYSA-N
XLogP1.75
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate?
The IUPAC name of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate (CID 159323323) is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate.
What is the SMILES notation for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate?
The canonical SMILES for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate is FC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[O-][Br+3]([O-])([O-])[O-].
What is the InChIKey of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate?
The InChIKey is WCBZOXBLRABWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3S.BrO4/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;2-1(3,4)5/h5-6,9-12H,1-4,7-8H2;/q+1;-1.
What are the key properties of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate?
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate has a molecular weight of 443.28 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate is sourced from PubChem (CID 159323323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).