(1,4-dioxonaphthalen-2-yl) methanesulfonate

C11H8O5S — CID 164614367

IUPAC(1,4-dioxonaphthalen-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O5S/c1-17(14,15)16-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
InChIKeyGICOAPGLSHDILP-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.93
Rot. Bonds2

About (1,4-dioxonaphthalen-2-yl) methanesulfonate

(1,4-dioxonaphthalen-2-yl) methanesulfonate (PubChem CID 164614367) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl) methanesulfonate
PubChem CID164614367
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Name(1,4-dioxonaphthalen-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O5S/c1-17(14,15)16-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
InChIKeyGICOAPGLSHDILP-UHFFFAOYSA-N
XLogP0.93
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl) methanesulfonate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl) methanesulfonate (CID 164614367) is (1,4-dioxonaphthalen-2-yl) methanesulfonate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl) methanesulfonate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl) methanesulfonate is CS(=O)(=O)OC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl) methanesulfonate?
The InChIKey is GICOAPGLSHDILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c1-17(14,15)16-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3.
What are the key properties of (1,4-dioxonaphthalen-2-yl) methanesulfonate?
(1,4-dioxonaphthalen-2-yl) methanesulfonate has a molecular weight of 252.25 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxonaphthalen-2-yl) methanesulfonate is sourced from PubChem (CID 164614367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).