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

C19H22F6O3S2 — CID 87943344

IUPAC2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCc1ccc2cc(C3CCCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22F3S.CHF3O3S/c1-2-6-13-9-10-15-12-17(14-7-4-3-5-8-14)22(16(15)11-13)18(19,20)21;2-1(3,4)8(5,6)7/h9-12,14H,2-8H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKJRNSNUVZFAQDK-UHFFFAOYSA-M
MW476.50 g/mol
LogP7.12
Rot. Bonds3

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

2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943344) has the molecular formula C19H22F6O3S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943344
Molecular FormulaC19H22F6O3S2
Molecular Weight476.50 g/mol
Exact Mass476.09
IUPAC Name2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCc1ccc2cc(C3CCCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22F3S.CHF3O3S/c1-2-6-13-9-10-15-12-17(14-7-4-3-5-8-14)22(16(15)11-13)18(19,20)21;2-1(3,4)8(5,6)7/h9-12,14H,2-8H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKJRNSNUVZFAQDK-UHFFFAOYSA-M
XLogP7.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 57.12
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-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943344) is 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is CCCc1ccc2cc(C3CCCCC3)[s+](C(F)(F)F)c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is KJRNSNUVZFAQDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22F3S.CHF3O3S/c1-2-6-13-9-10-15-12-17(14-7-4-3-5-8-14)22(16(15)11-13)18(19,20)21;2-1(3,4)8(5,6)7/h9-12,14H,2-8H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 476.50 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).