2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C20H24F6O3S2 — CID 87943605

IUPAC2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCc1ccc2cc(C3CCCCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H24F3S.CHF3O3S/c1-2-7-14-10-11-16-13-18(15-8-5-3-4-6-9-15)23(17(16)12-14)19(20,21)22;2-1(3,4)8(5,6)7/h10-13,15H,2-9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBDZHWWWJLKKFOY-UHFFFAOYSA-M
MW490.53 g/mol
LogP7.51
Rot. Bonds3

About 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943605) has the molecular formula C20H24F6O3S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943605
Molecular FormulaC20H24F6O3S2
Molecular Weight490.53 g/mol
Exact Mass490.11
IUPAC Name2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCc1ccc2cc(C3CCCCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H24F3S.CHF3O3S/c1-2-7-14-10-11-16-13-18(15-8-5-3-4-6-9-15)23(17(16)12-14)19(20,21)22;2-1(3,4)8(5,6)7/h10-13,15H,2-9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBDZHWWWJLKKFOY-UHFFFAOYSA-M
XLogP7.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
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': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943605) is 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is CCCc1ccc2cc(C3CCCCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is BDZHWWWJLKKFOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24F3S.CHF3O3S/c1-2-7-14-10-11-16-13-18(15-8-5-3-4-6-9-15)23(17(16)12-14)19(20,21)22;2-1(3,4)8(5,6)7/h10-13,15H,2-9H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 490.53 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).