2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one

C14H10O5S — CID 18340927

IUPAC2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2S(=O)(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C14H10O5S/c15-10-5-8-3-1-2-4-13(8)20(18,19)14-7-12(17)11(16)6-9(10)14/h1-4,6-7,16-17H,5H2
InChIKeyBXBNSRAZMKTMTK-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.67
Rot. Bonds

About 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one

2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 18340927) has the molecular formula C14H10O5S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one
PubChem CID18340927
Molecular FormulaC14H10O5S
Molecular Weight290.30 g/mol
Exact Mass290.02
IUPAC Name2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2S(=O)(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C14H10O5S/c15-10-5-8-3-1-2-4-13(8)20(18,19)14-7-12(17)11(16)6-9(10)14/h1-4,6-7,16-17H,5H2
InChIKeyBXBNSRAZMKTMTK-UHFFFAOYSA-N
XLogP1.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.67
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 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one (CID 18340927) is 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccccc2S(=O)(=O)c2cc(O)c(O)cc21.
What is the InChIKey of 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is BXBNSRAZMKTMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5S/c15-10-5-8-3-1-2-4-13(8)20(18,19)14-7-12(17)11(16)6-9(10)14/h1-4,6-7,16-17H,5H2.
What are the key properties of 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one?
2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 290.30 g/mol, XLogP of 1.67, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-11,11-dioxo-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 18340927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).