4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid

C12H15NO7S — CID 175443976

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)C(S(=O)(=O)O)C1
InChIInChI=1S/C12H15NO7S/c14-10-3-4-11(15)13(10)6-8-2-1-7(12(16)17)5-9(8)21(18,19)20/h3-4,7-9H,1-2,5-6H2,(H,16,17)(H,18,19,20)
InChIKeyKXWVXFLJUYQIEJ-UHFFFAOYSA-N
MW317.32 g/mol
LogP-0.33
Rot. Bonds4

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid

4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid (PubChem CID 175443976) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid
PubChem CID175443976
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)C(S(=O)(=O)O)C1
InChIInChI=1S/C12H15NO7S/c14-10-3-4-11(15)13(10)6-8-2-1-7(12(16)17)5-9(8)21(18,19)20/h3-4,7-9H,1-2,5-6H2,(H,16,17)(H,18,19,20)
InChIKeyKXWVXFLJUYQIEJ-UHFFFAOYSA-N
XLogP-0.33
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid (CID 175443976) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN2C(=O)C=CC2=O)C(S(=O)(=O)O)C1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid?
The InChIKey is KXWVXFLJUYQIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c14-10-3-4-11(15)13(10)6-8-2-1-7(12(16)17)5-9(8)21(18,19)20/h3-4,7-9H,1-2,5-6H2,(H,16,17)(H,18,19,20).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-3-sulfocyclohexane-1-carboxylic acid is sourced from PubChem (CID 175443976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).