7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide

C9H8O4S — CID 71728128

IUPAC7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc2c(c1)OS(=O)(=O)C=C2
InChIInChI=1S/C9H8O4S/c1-12-8-3-2-7-4-5-14(10,11)13-9(7)6-8/h2-6H,1H3
InChIKeyFJVKKCZTNRYTJJ-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.39
Rot. Bonds1

About 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide

7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 71728128) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID71728128
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc2c(c1)OS(=O)(=O)C=C2
InChIInChI=1S/C9H8O4S/c1-12-8-3-2-7-4-5-14(10,11)13-9(7)6-8/h2-6H,1H3
InChIKeyFJVKKCZTNRYTJJ-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Precocene I
CID 28619
Esuprone
CID 65827
2,3',4,5'-Tetramethoxystilbene
CID 5354004
2,6-Dimethoxytoluene
CID 79755
Osmorhizole
CID 3083821
Tocris-1509
CID 6604874
trans-2,4-Dimethoxystilbene
CID 10752544
2,4,6-Trimethoxytoluene
CID 84201
1,3-Dithiolane, 2-(2,4,6-trimethoxyphenyl)-
CID 38669
Benzene, 2,4-dimethoxy-1-methyl-
CID 96403
Benzene, 1,3,5-trimethoxy-2-(phenylmethyl)-
CID 89845
3-(2,6-Dimethoxyphenyl)-1-propene
CID 3014232

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide (CID 71728128) is 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide is COc1ccc2c(c1)OS(=O)(=O)C=C2.
What is the InChIKey of 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is FJVKKCZTNRYTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-12-8-3-2-7-4-5-14(10,11)13-9(7)6-8/h2-6H,1H3.
What are the key properties of 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide?
7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 212.23 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 71728128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).