4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol

C12H8O4S — CID 141005878

IUPAC4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol
SMILESO=S1(=O)c2cccc(Oc3ccc(O)cc3)c21
InChIInChI=1S/C12H8O4S/c13-8-4-6-9(7-5-8)16-10-2-1-3-11-12(10)17(11,14)15/h1-7,13H
InChIKeyQCLXRDQNOVGYQD-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.33
Rot. Bonds2

About 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol

4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol (PubChem CID 141005878) has the molecular formula C12H8O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol.

Molecular Properties

Compound Name4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol
PubChem CID141005878
Molecular FormulaC12H8O4S
Molecular Weight248.26 g/mol
Exact Mass248.01
IUPAC Name4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol
SMILESO=S1(=O)c2cccc(Oc3ccc(O)cc3)c21
InChIInChI=1S/C12H8O4S/c13-8-4-6-9(7-5-8)16-10-2-1-3-11-12(10)17(11,14)15/h1-7,13H
InChIKeyQCLXRDQNOVGYQD-UHFFFAOYSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol with MolForge

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Related Compounds

bis(4-(4-hydroxyphenoxy)phenol);hydrate
CID 67711282
(4-hydroxyphenyl) 2-(4-hydroxyphenoxy)benzoate
CID 57464622
5-hydroxy-2-phenoxybenzaldehyde
CID 125464703
[4-(4-hydroxyphenoxy)phenyl]-(3-hydroxyphenyl)methanone
CID 86171733
4-[(5-bromo-1,1-dioxo-1,3-thiazol-2-yl)oxy]phenol
CID 117190288
4-(4-hydroxyphenoxy)-2,5-dimethylphenol
CID 18696457
4-(2-hydroxyphenoxy)benzaldehyde
CID 13266147
2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061
(2,3-diphenoxyphenyl)-(4-hydroxyphenyl)methanone
CID 22633824
bicyclo[3.1.0]hexa-1(6),2,4-triene;5-fluoro-2-(4-hydroxyphenoxy)benzamide
CID 175582610
ethane-1,2-diol;4-(4-hydroxyphenoxy)phenol
CID 68628937
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol?
The IUPAC name of 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol (CID 141005878) is 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol.
What is the SMILES notation for 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol?
The canonical SMILES for 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol is O=S1(=O)c2cccc(Oc3ccc(O)cc3)c21.
What is the InChIKey of 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol?
The InChIKey is QCLXRDQNOVGYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S/c13-8-4-6-9(7-5-8)16-10-2-1-3-11-12(10)17(11,14)15/h1-7,13H.
What are the key properties of 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol?
4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol has a molecular weight of 248.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)oxy]phenol is sourced from PubChem (CID 141005878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).