(1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate

C13H9NO5S — CID 87189525

IUPAC(1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc2ccccc2c2c1C(=O)NC2=O
InChIInChI=1S/C13H9NO5S/c1-20(17,18)19-9-6-7-4-2-3-5-8(7)10-11(9)13(16)14-12(10)15/h2-6H,1H3,(H,14,15,16)
InChIKeyLSFUJHPZBJLVBN-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.06
Rot. Bonds2

About (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate

(1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate (PubChem CID 87189525) has the molecular formula C13H9NO5S and a molecular weight of 291.28 g/mol. Its IUPAC name is (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate
PubChem CID87189525
Molecular FormulaC13H9NO5S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name(1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc2ccccc2c2c1C(=O)NC2=O
InChIInChI=1S/C13H9NO5S/c1-20(17,18)19-9-6-7-4-2-3-5-8(7)10-11(9)13(16)14-12(10)15/h2-6H,1H3,(H,14,15,16)
InChIKeyLSFUJHPZBJLVBN-UHFFFAOYSA-N
XLogP1.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate?
The IUPAC name of (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate (CID 87189525) is (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate.
What is the SMILES notation for (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate?
The canonical SMILES for (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate is CS(=O)(=O)Oc1cc2ccccc2c2c1C(=O)NC2=O.
What is the InChIKey of (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate?
The InChIKey is LSFUJHPZBJLVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5S/c1-20(17,18)19-9-6-7-4-2-3-5-8(7)10-11(9)13(16)14-12(10)15/h2-6H,1H3,(H,14,15,16).
What are the key properties of (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate?
(1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate has a molecular weight of 291.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[e]isoindol-4-yl) methanesulfonate is sourced from PubChem (CID 87189525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).