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

C16H18BrF3O3S — CID 161167956

IUPAC2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[O-][Br+2]([O-])[O-]
InChIInChI=1S/C16H18F3S.BrO3/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/h5-6,9-12H,1-4,7-8H2;/q+1;-1
InChIKeyUQUMZSUCVVGVOE-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.94
Rot. Bonds1

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

2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate (PubChem CID 161167956) has the molecular formula C16H18BrF3O3S and a molecular weight of 427.28 g/mol. Its IUPAC name is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate.

Molecular Properties

Compound Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
PubChem CID161167956
Molecular FormulaC16H18BrF3O3S
Molecular Weight427.28 g/mol
Exact Mass426.01
IUPAC Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[O-][Br+2]([O-])[O-]
InChIInChI=1S/C16H18F3S.BrO3/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/h5-6,9-12H,1-4,7-8H2;/q+1;-1
InChIKeyUQUMZSUCVVGVOE-UHFFFAOYSA-N
XLogP2.94
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bromate?
The IUPAC name of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate (CID 161167956) is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate.
What is the SMILES notation for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The canonical SMILES for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate is FC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[O-][Br+2]([O-])[O-].
What is the InChIKey of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The InChIKey is UQUMZSUCVVGVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3S.BrO3/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/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 bromate?
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate has a molecular weight of 427.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate is sourced from PubChem (CID 161167956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).