[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate

C13H14ClF3O4S — CID 87943462

IUPAC[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
SMILESCCCCC1=Cc2ccccc2S1(O[Cl+3]([O-])([O-])[O-])C(F)(F)F
InChIInChI=1S/C13H14ClF3O4S/c1-2-3-7-11-9-10-6-4-5-8-12(10)22(11,13(15,16)17)21-14(18,19)20/h4-6,8-9H,2-3,7H2,1H3
InChIKeyQFRWGAXGQKCRFC-UHFFFAOYSA-N
MW358.77 g/mol
LogP1.74
Rot. Bonds5

About [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate

[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate (PubChem CID 87943462) has the molecular formula C13H14ClF3O4S and a molecular weight of 358.77 g/mol. Its IUPAC name is [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate.

Molecular Properties

Compound Name[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
PubChem CID87943462
Molecular FormulaC13H14ClF3O4S
Molecular Weight358.77 g/mol
Exact Mass358.03
IUPAC Name[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
SMILESCCCCC1=Cc2ccccc2S1(O[Cl+3]([O-])([O-])[O-])C(F)(F)F
InChIInChI=1S/C13H14ClF3O4S/c1-2-3-7-11-9-10-6-4-5-8-12(10)22(11,13(15,16)17)21-14(18,19)20/h4-6,8-9H,2-3,7H2,1H3
InChIKeyQFRWGAXGQKCRFC-UHFFFAOYSA-N
XLogP1.74
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
CID 87944227
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943610
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581759
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
[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
CID 159940559
CID 159940559
methoxymethane;naphthalene;pentane
CID 91431163
1-butyl-2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzene
CID 156764039
tetrakis(hexane);tris(1,2-xylene)
CID 173431292

Frequently Asked Questions

What is the IUPAC name of [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate?
The IUPAC name of [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate (CID 87943462) is [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate.
What is the SMILES notation for [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate?
The canonical SMILES for [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate is CCCCC1=Cc2ccccc2S1(O[Cl+3]([O-])([O-])[O-])C(F)(F)F.
What is the InChIKey of [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate?
The InChIKey is QFRWGAXGQKCRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O4S/c1-2-3-7-11-9-10-6-4-5-8-12(10)22(11,13(15,16)17)21-14(18,19)20/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate?
[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate has a molecular weight of 358.77 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate is sourced from PubChem (CID 87943462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).