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

C16H18N2O9S — CID 123877765

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

4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 123877765) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 123877765
• Molecular Formula: C16H18N2O9S
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.07
• IUPAC Name: 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(C(N2C(=O)C=CC2=O)n2c(O)cc(S(=O)(=O)O)c2O)CC1
• InChI: InChI=1S/C16H18N2O9S/c19-11-5-6-12(20)17(11)14(8-1-3-9(4-2-8)16(23)24)18-13(21)7-10(15(18)22)28(25,26)27/h5-9,14,21-22H,1-4H2,(H,23,24)(H,25,26,27)
• InChIKey: ZESHCXRSQDXFHL-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 174.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 123877765) is 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(N2C(=O)C=CC2=O)n2c(O)cc(S(=O)(=O)O)c2O)CC1.

What is the InChIKey of 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?

The InChIKey is ZESHCXRSQDXFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-11-5-6-12(20)17(11)14(8-1-3-9(4-2-8)16(23)24)18-13(21)7-10(15(18)22)28(25,26)27/h5-9,14,21-22H,1-4H2,(H,23,24)(H,25,26,27).

What are the key properties of 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?

4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 414.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123877765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).