1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid

C16H16N2O8S — CID 58491472

IUPAC1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid
SMILESO=C(ON1C(=O)C=C(S(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H16N2O8S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)26-18-14(21)7-11(15(18)22)27(24)25/h5-7,9-10H,1-4,8H2,(H,24,25)
InChIKeyGPAODWILXYABCF-UHFFFAOYSA-N
MW396.38 g/mol
LogP-0.35
Rot. Bonds5

About 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid

1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid (PubChem CID 58491472) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid.

Molecular Properties

Compound Name1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid
PubChem CID58491472
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid
SMILESO=C(ON1C(=O)C=C(S(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H16N2O8S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)26-18-14(21)7-11(15(18)22)27(24)25/h5-7,9-10H,1-4,8H2,(H,24,25)
InChIKeyGPAODWILXYABCF-UHFFFAOYSA-N
XLogP-0.35
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid?
The IUPAC name of 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid (CID 58491472) is 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid.
What is the SMILES notation for 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid?
The canonical SMILES for 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid is O=C(ON1C(=O)C=C(S(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid?
The InChIKey is GPAODWILXYABCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)26-18-14(21)7-11(15(18)22)27(24)25/h5-7,9-10H,1-4,8H2,(H,24,25).
What are the key properties of 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid?
1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid has a molecular weight of 396.38 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid is sourced from PubChem (CID 58491472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).