(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one

C17H8F6O4S — CID 176917298

IUPAC(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1/C(=C(\O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H8F6O4S/c18-16(19,20)9-5-8(6-10(7-9)17(21,22)23)13(24)15-14(25)11-3-1-2-4-12(11)28(15,26)27/h1-7,24H/b15-13+
InChIKeyCJZFNOPLDCCRSX-FYWRMAATSA-N
MW422.30 g/mol
LogP4.62
Rot. Bonds1

About (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one

(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 176917298) has the molecular formula C17H8F6O4S and a molecular weight of 422.30 g/mol. Its IUPAC name is (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID176917298
Molecular FormulaC17H8F6O4S
Molecular Weight422.30 g/mol
Exact Mass422.00
IUPAC Name(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1/C(=C(\O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H8F6O4S/c18-16(19,20)9-5-8(6-10(7-9)17(21,22)23)13(24)15-14(25)11-3-1-2-4-12(11)28(15,26)27/h1-7,24H/b15-13+
InChIKeyCJZFNOPLDCCRSX-FYWRMAATSA-N
XLogP4.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 176917298) is (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one is O=C1/C(=C(\O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is CJZFNOPLDCCRSX-FYWRMAATSA-N. The full InChI is InChI=1S/C17H8F6O4S/c18-16(19,20)9-5-8(6-10(7-9)17(21,22)23)13(24)15-14(25)11-3-1-2-4-12(11)28(15,26)27/h1-7,24H/b15-13+.
What are the key properties of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one?
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 422.30 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 176917298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).