cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid

C16H18N2O9S — CID 91462486

IUPACcyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid
SMILESO=C(OC(N1C(=O)C=CC1=O)(n1c(O)ccc1O)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C16H18N2O9S/c19-11-6-7-12(20)17(11)16(28(24,25)26,18-13(21)8-9-14(18)22)27-15(23)10-4-2-1-3-5-10/h6-10,19-20H,1-5H2,(H,24,25,26)
InChIKeyDLBHRRUUWSETRB-UHFFFAOYSA-N
MW414.39 g/mol
LogP0.40
Rot. Bonds5

About cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid

cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid (PubChem CID 91462486) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid.

Molecular Properties

Compound Namecyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid
PubChem CID91462486
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Namecyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid
SMILESO=C(OC(N1C(=O)C=CC1=O)(n1c(O)ccc1O)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C16H18N2O9S/c19-11-6-7-12(20)17(11)16(28(24,25)26,18-13(21)8-9-14(18)22)27-15(23)10-4-2-1-3-5-10/h6-10,19-20H,1-5H2,(H,24,25,26)
InChIKeyDLBHRRUUWSETRB-UHFFFAOYSA-N
XLogP0.40
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid
CID 54210054
1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54268545
1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
CID 54449127
6-(2,5-Dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 90724594
[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl] cyclohexanecarboxylate
CID 91447787
4-[(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 123877765

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid?
The IUPAC name of cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid (CID 91462486) is cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid.
What is the SMILES notation for cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid?
The canonical SMILES for cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid is O=C(OC(N1C(=O)C=CC1=O)(n1c(O)ccc1O)S(=O)(=O)O)C1CCCCC1.
What is the InChIKey of cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid?
The InChIKey is DLBHRRUUWSETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-11-6-7-12(20)17(11)16(28(24,25)26,18-13(21)8-9-14(18)22)27-15(23)10-4-2-1-3-5-10/h6-10,19-20H,1-5H2,(H,24,25,26).
What are the key properties of cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid?
cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid has a molecular weight of 414.39 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid is sourced from PubChem (CID 91462486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).