4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide

C8H8O3S — CID 70427650

IUPAC4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
SMILESCOc1ccc2c(c1)S(=O)(=O)C2
InChIInChI=1S/C8H8O3S/c1-11-7-3-2-6-5-12(9,10)8(6)4-7/h2-4H,5H2,1H3
InChIKeyKLOFBLAPXBQRDR-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.98
Rot. Bonds1

About 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide

4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide (PubChem CID 70427650) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide.

Molecular Properties

Compound Name4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
PubChem CID70427650
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
SMILESCOc1ccc2c(c1)S(=O)(=O)C2
InChIInChI=1S/C8H8O3S/c1-11-7-3-2-6-5-12(9,10)8(6)4-7/h2-4H,5H2,1H3
InChIKeyKLOFBLAPXBQRDR-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
7-methoxy-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84630049
6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide
CID 163590434
acetaldehyde;ethane;5-methoxy-2-methyl-1,3-dihydroisoindole
CID 144686175
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117202370
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
CID 117201306
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
6,16-dimethoxy-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(14),3(8),4,6,15,17-hexaene
CID 11573806
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
5,6,12,13,19-pentamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
CID 102106088
8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
CID 115099872

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide?
The IUPAC name of 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide (CID 70427650) is 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide.
What is the SMILES notation for 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide?
The canonical SMILES for 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide is COc1ccc2c(c1)S(=O)(=O)C2.
What is the InChIKey of 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide?
The InChIKey is KLOFBLAPXBQRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-11-7-3-2-6-5-12(9,10)8(6)4-7/h2-4H,5H2,1H3.
What are the key properties of 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide?
4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide has a molecular weight of 184.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide is sourced from PubChem (CID 70427650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).