[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate

C15H19F3O3S2 — CID 87944227

IUPAC[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
SMILESCCCCCC1=Cc2ccccc2S1(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C15H19F3O3S2/c1-3-4-5-9-13-11-12-8-6-7-10-14(12)23(13,15(16,17)18)21-22(2,19)20/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyDIQKCSHHXQMEBT-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.20
Rot. Bonds6

About [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate

[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate (PubChem CID 87944227) has the molecular formula C15H19F3O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate.

Molecular Properties

Compound Name[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
PubChem CID87944227
Molecular FormulaC15H19F3O3S2
Molecular Weight368.44 g/mol
Exact Mass368.07
IUPAC Name[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
SMILESCCCCCC1=Cc2ccccc2S1(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C15H19F3O3S2/c1-3-4-5-9-13-11-12-8-6-7-10-14(12)23(13,15(16,17)18)21-22(2,19)20/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyDIQKCSHHXQMEBT-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943610
[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
CID 87943462
1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581755
1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581948
[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581759
[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943581
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325

Frequently Asked Questions

What is the IUPAC name of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate?
The IUPAC name of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate (CID 87944227) is [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate.
What is the SMILES notation for [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate?
The canonical SMILES for [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate is CCCCCC1=Cc2ccccc2S1(OS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate?
The InChIKey is DIQKCSHHXQMEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3S2/c1-3-4-5-9-13-11-12-8-6-7-10-14(12)23(13,15(16,17)18)21-22(2,19)20/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate?
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate has a molecular weight of 368.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate is sourced from PubChem (CID 87944227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).