2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate

C16H19F3O4S2 — CID 160664910

IUPAC2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.O=S(=O)([O-])O
InChIInChI=1S/C16H18F3S.H2O4S/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;1-5(2,3)4/h5-6,9-12H,1-4,7-8H2;(H2,1,2,3,4)/q+1;/p-1
InChIKeyRMDVPKDJDKHUAQ-UHFFFAOYSA-M
MW396.45 g/mol
LogP5.51
Rot. Bonds1

About 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate

2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate (PubChem CID 160664910) has the molecular formula C16H19F3O4S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate
PubChem CID160664910
Molecular FormulaC16H19F3O4S2
Molecular Weight396.45 g/mol
Exact Mass396.07
IUPAC Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.O=S(=O)([O-])O
InChIInChI=1S/C16H18F3S.H2O4S/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;1-5(2,3)4/h5-6,9-12H,1-4,7-8H2;(H2,1,2,3,4)/q+1;/p-1
InChIKeyRMDVPKDJDKHUAQ-UHFFFAOYSA-M
XLogP5.51
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate?
The IUPAC name of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate (CID 160664910) is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate.
What is the SMILES notation for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate?
The canonical SMILES for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate is FC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.O=S(=O)([O-])O.
What is the InChIKey of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate?
The InChIKey is RMDVPKDJDKHUAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F3S.H2O4S/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;1-5(2,3)4/h5-6,9-12H,1-4,7-8H2;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate?
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate has a molecular weight of 396.45 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 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;hydrogen sulfate is sourced from PubChem (CID 160664910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).