methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate

C12H6F6O2S — CID 171030509

IUPACmethyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(C(F)(F)F)cccc2c1C(F)(F)F
InChIInChI=1S/C12H6F6O2S/c1-20-10(19)9-7(12(16,17)18)5-3-2-4-6(8(5)21-9)11(13,14)15/h2-4H,1H3
InChIKeyVKRDPAUAGHGZDS-UHFFFAOYSA-N
MW328.23 g/mol
LogP4.73
Rot. Bonds1

About methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate

methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 171030509) has the molecular formula C12H6F6O2S and a molecular weight of 328.23 g/mol. Its IUPAC name is methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID171030509
Molecular FormulaC12H6F6O2S
Molecular Weight328.23 g/mol
Exact Mass328.00
IUPAC Namemethyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(C(F)(F)F)cccc2c1C(F)(F)F
InChIInChI=1S/C12H6F6O2S/c1-20-10(19)9-7(12(16,17)18)5-3-2-4-6(8(5)21-9)11(13,14)15/h2-4H,1H3
InChIKeyVKRDPAUAGHGZDS-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 171030509) is methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2c(C(F)(F)F)cccc2c1C(F)(F)F.
What is the InChIKey of methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is VKRDPAUAGHGZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6O2S/c1-20-10(19)9-7(12(16,17)18)5-3-2-4-6(8(5)21-9)11(13,14)15/h2-4H,1H3.
What are the key properties of methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate?
methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 328.23 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 171030509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).