2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C15H16F6O3S2 — CID 87943159

IUPAC2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCCc1cc2c(C)cccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H16F3S.CHF3O3S/c1-3-4-7-11-9-12-10(2)6-5-8-13(12)18(11)14(15,16)17;2-1(3,4)8(5,6)7/h5-6,8-9H,3-4,7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyNLFLGHSYJVUALT-UHFFFAOYSA-M
MW422.41 g/mol
LogP5.77
Rot. Bonds3

About 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943159) has the molecular formula C15H16F6O3S2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943159
Molecular FormulaC15H16F6O3S2
Molecular Weight422.41 g/mol
Exact Mass422.04
IUPAC Name2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCCCc1cc2c(C)cccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H16F3S.CHF3O3S/c1-3-4-7-11-9-12-10(2)6-5-8-13(12)18(11)14(15,16)17;2-1(3,4)8(5,6)7/h5-6,8-9H,3-4,7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyNLFLGHSYJVUALT-UHFFFAOYSA-M
XLogP5.77
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.77
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'}

Analyze 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2777507
CID 2777507
CID 132274857
CID 132274857
CID 24202431
CID 24202431
CID 169028
CID 169028
CID 15741776
CID 15741776
CID 50998031
CID 50998031
CID 14617688
CID 14617688
CID 15369668
CID 15369668
CID 118068050
CID 118068050
CID 118477641
CID 118477641
CID 10862397
CID 10862397
CID 135083141
CID 135083141

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943159) is 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is CCCCc1cc2c(C)cccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is NLFLGHSYJVUALT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3S.CHF3O3S/c1-3-4-7-11-9-12-10(2)6-5-8-13(12)18(11)14(15,16)17;2-1(3,4)8(5,6)7/h5-6,8-9H,3-4,7H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 422.41 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).