[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C17H17ClF6O3S2 — CID 140581754

IUPAC[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)F)C(C2CCCCCC2)=Cc2ccc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C17H17ClF6O3S2/c18-13-8-7-12-9-14(11-5-3-1-2-4-6-11)28(15(12)10-13,16(19,20)21)27-29(25,26)17(22,23)24/h7-11H,1-6H2
InChIKeyUNDOOERMZSFSGL-UHFFFAOYSA-N
MW482.90 g/mol
LogP7.13
Rot. Bonds3

About [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 140581754) has the molecular formula C17H17ClF6O3S2 and a molecular weight of 482.90 g/mol. Its IUPAC name is [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID140581754
Molecular FormulaC17H17ClF6O3S2
Molecular Weight482.90 g/mol
Exact Mass482.02
IUPAC Name[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)F)C(C2CCCCCC2)=Cc2ccc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C17H17ClF6O3S2/c18-13-8-7-12-9-14(11-5-3-1-2-4-6-11)28(15(12)10-13,16(19,20)21)27-29(25,26)17(22,23)24/h7-11H,1-6H2
InChIKeyUNDOOERMZSFSGL-UHFFFAOYSA-N
XLogP7.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 140581754) is [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is O=S(=O)(OS1(C(F)(F)F)C(C2CCCCCC2)=Cc2ccc(Cl)cc21)C(F)(F)F.
What is the InChIKey of [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is UNDOOERMZSFSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF6O3S2/c18-13-8-7-12-9-14(11-5-3-1-2-4-6-11)28(15(12)10-13,16(19,20)21)27-29(25,26)17(22,23)24/h7-11H,1-6H2.
What are the key properties of [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 482.90 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140581754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).