(2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one

C14H10O5S — CID 40539861

IUPAC(2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one
SMILESO=C1c2cc(O)c(O)cc2S(=O)(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H10O5S/c15-10-6-9-12(7-11(10)16)20(18,19)14(13(9)17)8-4-2-1-3-5-8/h1-7,14-16H/t14-/m1/s1
InChIKeyOTVWLMVAISAZBX-CQSZACIVSA-N
MW290.30 g/mol
LogP1.81
Rot. Bonds1

About (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one

(2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one (PubChem CID 40539861) has the molecular formula C14H10O5S and a molecular weight of 290.30 g/mol. Its IUPAC name is (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one
PubChem CID40539861
Molecular FormulaC14H10O5S
Molecular Weight290.30 g/mol
Exact Mass290.02
IUPAC Name(2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one
SMILESO=C1c2cc(O)c(O)cc2S(=O)(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H10O5S/c15-10-6-9-12(7-11(10)16)20(18,19)14(13(9)17)8-4-2-1-3-5-8/h1-7,14-16H/t14-/m1/s1
InChIKeyOTVWLMVAISAZBX-CQSZACIVSA-N
XLogP1.81
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one?
The IUPAC name of (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one (CID 40539861) is (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one.
What is the SMILES notation for (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one?
The canonical SMILES for (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one is O=C1c2cc(O)c(O)cc2S(=O)(=O)[C@@H]1c1ccccc1.
What is the InChIKey of (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one?
The InChIKey is OTVWLMVAISAZBX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H10O5S/c15-10-6-9-12(7-11(10)16)20(18,19)14(13(9)17)8-4-2-1-3-5-8/h1-7,14-16H/t14-/m1/s1.
What are the key properties of (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one?
(2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one has a molecular weight of 290.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5,6-dihydroxy-1,1-dioxo-2-phenyl-1-benzothiophen-3-one is sourced from PubChem (CID 40539861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).