(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite

C8H8NO5S- — CID 122488985

IUPAC(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite
SMILESO=C1C2=C(CCCC2)C(=O)N1OS(=O)[O-]
InChIInChI=1S/C8H9NO5S/c10-7-5-3-1-2-4-6(5)8(11)9(7)14-15(12)13/h1-4H2,(H,12,13)/p-1
InChIKeyOLZSIBWZPMUQKF-UHFFFAOYSA-M
MW230.22 g/mol
LogP-0.05
Rot. Bonds2

About (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite (PubChem CID 122488985) has the molecular formula C8H8NO5S- and a molecular weight of 230.22 g/mol. Its IUPAC name is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite.

Molecular Properties

Compound Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite
PubChem CID122488985
Molecular FormulaC8H8NO5S-
Molecular Weight230.22 g/mol
Exact Mass230.01
IUPAC Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite
SMILESO=C1C2=C(CCCC2)C(=O)N1OS(=O)[O-]
InChIInChI=1S/C8H9NO5S/c10-7-5-3-1-2-4-6(5)8(11)9(7)14-15(12)13/h1-4H2,(H,12,13)/p-1
InChIKeyOLZSIBWZPMUQKF-UHFFFAOYSA-M
XLogP-0.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite?
The IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite (CID 122488985) is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite.
What is the SMILES notation for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite?
The canonical SMILES for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite is O=C1C2=C(CCCC2)C(=O)N1OS(=O)[O-].
What is the InChIKey of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite?
The InChIKey is OLZSIBWZPMUQKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO5S/c10-7-5-3-1-2-4-6(5)8(11)9(7)14-15(12)13/h1-4H2,(H,12,13)/p-1.
What are the key properties of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite?
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite has a molecular weight of 230.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) sulfite is sourced from PubChem (CID 122488985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).