9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid

C21H20N2O8S — CID 58372655

IUPAC9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
SMILESCCNc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C21H20N2O8S/c1-2-22-12-3-5-14-15-6-4-13(32(27,28)29)10-17(15)18(16(14)9-12)11-30-21(26)31-23-19(24)7-8-20(23)25/h3-6,9-10,18,22H,2,7-8,11H2,1H3,(H,27,28,29)
InChIKeyCKNKCTIWVYZMHN-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.69
Rot. Bonds6

About 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid

9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid (PubChem CID 58372655) has the molecular formula C21H20N2O8S and a molecular weight of 460.46 g/mol. Its IUPAC name is 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid.

Molecular Properties

Compound Name9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
PubChem CID58372655
Molecular FormulaC21H20N2O8S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
SMILESCCNc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C21H20N2O8S/c1-2-22-12-3-5-14-15-6-4-13(32(27,28)29)10-17(15)18(16(14)9-12)11-30-21(26)31-23-19(24)7-8-20(23)25/h3-6,9-10,18,22H,2,7-8,11H2,1H3,(H,27,28,29)
InChIKeyCKNKCTIWVYZMHN-UHFFFAOYSA-N
XLogP2.69
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid?
The IUPAC name of 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid (CID 58372655) is 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid.
What is the SMILES notation for 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid?
The canonical SMILES for 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid is CCNc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(S(=O)(=O)O)ccc1-2.
What is the InChIKey of 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid?
The InChIKey is CKNKCTIWVYZMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8S/c1-2-22-12-3-5-14-15-6-4-13(32(27,28)29)10-17(15)18(16(14)9-12)11-30-21(26)31-23-19(24)7-8-20(23)25/h3-6,9-10,18,22H,2,7-8,11H2,1H3,(H,27,28,29).
What are the key properties of 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid?
9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid has a molecular weight of 460.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid is sourced from PubChem (CID 58372655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).