methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate

C11H7F3O4S2 — CID 90141281

IUPACmethyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(S(=O)(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C11H7F3O4S2/c1-18-10(15)9-5-6-4-7(2-3-8(6)19-9)20(16,17)11(12,13)14/h2-5H,1H3
InChIKeyMVZMDCAKUZGSPX-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.98
Rot. Bonds2

About methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate

methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate (PubChem CID 90141281) has the molecular formula C11H7F3O4S2 and a molecular weight of 324.30 g/mol. Its IUPAC name is methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
PubChem CID90141281
Molecular FormulaC11H7F3O4S2
Molecular Weight324.30 g/mol
Exact Mass323.97
IUPAC Namemethyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(S(=O)(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C11H7F3O4S2/c1-18-10(15)9-5-6-4-7(2-3-8(6)19-9)20(16,17)11(12,13)14/h2-5H,1H3
InChIKeyMVZMDCAKUZGSPX-UHFFFAOYSA-N
XLogP2.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate (CID 90141281) is methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(S(=O)(=O)C(F)(F)F)ccc2s1.
What is the InChIKey of methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MVZMDCAKUZGSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O4S2/c1-18-10(15)9-5-6-4-7(2-3-8(6)19-9)20(16,17)11(12,13)14/h2-5H,1H3.
What are the key properties of methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate?
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate has a molecular weight of 324.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 90141281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).