(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate

C9H8O6S2 — CID 73352125

IUPAC(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIInChI=1S/C9H8O6S2/c1-16(10,11)14-8-3-2-7-4-5-17(12,13)15-9(7)6-8/h2-6H,1H3
InChIKeyNMWQQXCJOMCYJM-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.72
Rot. Bonds2

About (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate

(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate (PubChem CID 73352125) has the molecular formula C9H8O6S2 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate.

Molecular Properties

Compound Name(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate
PubChem CID73352125
Molecular FormulaC9H8O6S2
Molecular Weight276.29 g/mol
Exact Mass275.98
IUPAC Name(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIInChI=1S/C9H8O6S2/c1-16(10,11)14-8-3-2-7-4-5-17(12,13)15-9(7)6-8/h2-6H,1H3
InChIKeyNMWQQXCJOMCYJM-UHFFFAOYSA-N
XLogP0.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate?
The IUPAC name of (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate (CID 73352125) is (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate.
What is the SMILES notation for (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate?
The canonical SMILES for (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2.
What is the InChIKey of (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate?
The InChIKey is NMWQQXCJOMCYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6S2/c1-16(10,11)14-8-3-2-7-4-5-17(12,13)15-9(7)6-8/h2-6H,1H3.
What are the key properties of (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate?
(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate has a molecular weight of 276.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) methanesulfonate is sourced from PubChem (CID 73352125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).