5,5-dioxodibenzothiophene-3,4-diol

C12H8O4S — CID 54317677

IUPAC5,5-dioxodibenzothiophene-3,4-diol
SMILESO=S1(=O)c2ccccc2-c2ccc(O)c(O)c21
InChIInChI=1S/C12H8O4S/c13-9-6-5-8-7-3-1-2-4-10(7)17(15,16)12(8)11(9)14/h1-6,13-14H
InChIKeySPJUEJWWCFHAHQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.91
Rot. Bonds

About 5,5-dioxodibenzothiophene-3,4-diol

5,5-dioxodibenzothiophene-3,4-diol (PubChem CID 54317677) has the molecular formula C12H8O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5,5-dioxodibenzothiophene-3,4-diol.

Molecular Properties

Compound Name5,5-dioxodibenzothiophene-3,4-diol
PubChem CID54317677
Molecular FormulaC12H8O4S
Molecular Weight248.26 g/mol
Exact Mass248.01
IUPAC Name5,5-dioxodibenzothiophene-3,4-diol
SMILESO=S1(=O)c2ccccc2-c2ccc(O)c(O)c21
InChIInChI=1S/C12H8O4S/c13-9-6-5-8-7-3-1-2-4-10(7)17(15,16)12(8)11(9)14/h1-6,13-14H
InChIKeySPJUEJWWCFHAHQ-UHFFFAOYSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphtho[1,2-b][1]benzothiole 11,11-dioxide
CID 13360927
(5,5-dioxodibenzothiophen-4-yl)boronic acid
CID 170898980
(5,5-dioxodibenzothiophen-4-yl)-trimethylsilane
CID 165347293
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide
CID 145125649
9-(dibromomethylidene)thioxanthene 10,10-dioxide
CID 147799061
4-(2-phenoxazin-10-ylphenyl)dibenzothiophene 5,5-dioxide
CID 122435618
4-(2,3-dihydroxyphenyl)benzene-1,2,3-triol
CID 87697352
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
2-bromodibenzothiophene 5,5-dioxide
CID 554821
3-[2-(2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
CID 59253869

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxodibenzothiophene-3,4-diol?
The IUPAC name of 5,5-dioxodibenzothiophene-3,4-diol (CID 54317677) is 5,5-dioxodibenzothiophene-3,4-diol.
What is the SMILES notation for 5,5-dioxodibenzothiophene-3,4-diol?
The canonical SMILES for 5,5-dioxodibenzothiophene-3,4-diol is O=S1(=O)c2ccccc2-c2ccc(O)c(O)c21.
What is the InChIKey of 5,5-dioxodibenzothiophene-3,4-diol?
The InChIKey is SPJUEJWWCFHAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S/c13-9-6-5-8-7-3-1-2-4-10(7)17(15,16)12(8)11(9)14/h1-6,13-14H.
What are the key properties of 5,5-dioxodibenzothiophene-3,4-diol?
5,5-dioxodibenzothiophene-3,4-diol has a molecular weight of 248.26 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxodibenzothiophene-3,4-diol is sourced from PubChem (CID 54317677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).