[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite

C12H14NO6S- — CID 174602606

IUPAC[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite
SMILESO=C(OS(=O)[O-])C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO6S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)19-20(17)18/h5-6,8-9H,1-4,7H2,(H,17,18)/p-1
InChIKeyFVPUEJIXRSTWBZ-UHFFFAOYSA-M
MW300.31 g/mol
LogP0.06
Rot. Bonds4

About [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite

[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite (PubChem CID 174602606) has the molecular formula C12H14NO6S- and a molecular weight of 300.31 g/mol. Its IUPAC name is [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite.

Molecular Properties

Compound Name[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite
PubChem CID174602606
Molecular FormulaC12H14NO6S-
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite
SMILESO=C(OS(=O)[O-])C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO6S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)19-20(17)18/h5-6,8-9H,1-4,7H2,(H,17,18)/p-1
InChIKeyFVPUEJIXRSTWBZ-UHFFFAOYSA-M
XLogP0.06
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite?
The IUPAC name of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite (CID 174602606) is [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite.
What is the SMILES notation for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite?
The canonical SMILES for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite is O=C(OS(=O)[O-])C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite?
The InChIKey is FVPUEJIXRSTWBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO6S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)19-20(17)18/h5-6,8-9H,1-4,7H2,(H,17,18)/p-1.
What are the key properties of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite?
[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite has a molecular weight of 300.31 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite is sourced from PubChem (CID 174602606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).