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

C12H15NO7S — CID 54365916

IUPAC4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=C(S(=O)(=O)O)C2=O)CC1
InChIInChI=1S/C12H15NO7S/c14-10-5-9(21(18,19)20)11(15)13(10)6-7-1-3-8(4-2-7)12(16)17/h5,7-8H,1-4,6H2,(H,16,17)(H,18,19,20)
InChIKeyUPTRKYJWIFQFHJ-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.02
Rot. Bonds4

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

4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 54365916) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID54365916
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=C(S(=O)(=O)O)C2=O)CC1
InChIInChI=1S/C12H15NO7S/c14-10-5-9(21(18,19)20)11(15)13(10)6-7-1-3-8(4-2-7)12(16)17/h5,7-8H,1-4,6H2,(H,16,17)(H,18,19,20)
InChIKeyUPTRKYJWIFQFHJ-UHFFFAOYSA-N
XLogP0.02
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 ≤ 50.02
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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Related Compounds

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
1-[(2,5-Dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
CID 91599785
4-(2,5-Dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid
CID 22620675
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinic acid
CID 58491472
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrole-3-sulfinate
CID 89574736
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;propane
CID 144296324
4-[(5-Chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 146453764
4-[(3-Iodo-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 166897416
[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl] sulfite
CID 174602606
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-sulfocyclohexane-1-carboxylic acid
CID 174987053
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;2-sulfobutanedioic acid
CID 175222746

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 54365916) is 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN2C(=O)C=C(S(=O)(=O)O)C2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UPTRKYJWIFQFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c14-10-5-9(21(18,19)20)11(15)13(10)6-7-1-3-8(4-2-7)12(16)17/h5,7-8H,1-4,6H2,(H,16,17)(H,18,19,20).
What are the key properties of 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxo-3-sulfopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54365916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).