9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid

C18H15NO6S — CID 87698831

IUPAC9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid
SMILESO=C1CC(CC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(=O)N1O
InChIInChI=1S/C18H15NO6S/c20-17-8-10(18(21)19(17)22)7-15-13-4-2-1-3-12(13)14-6-5-11(9-16(14)15)26(23,24)25/h1-6,9-10,15,22H,7-8H2,(H,23,24,25)
InChIKeyDTVYPWIPFAOFJU-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.20
Rot. Bonds3

About 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid

9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid (PubChem CID 87698831) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid.

Molecular Properties

Compound Name9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid
PubChem CID87698831
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid
SMILESO=C1CC(CC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(=O)N1O
InChIInChI=1S/C18H15NO6S/c20-17-8-10(18(21)19(17)22)7-15-13-4-2-1-3-12(13)14-6-5-11(9-16(14)15)26(23,24)25/h1-6,9-10,15,22H,7-8H2,(H,23,24,25)
InChIKeyDTVYPWIPFAOFJU-UHFFFAOYSA-N
XLogP2.20
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid?
The IUPAC name of 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid (CID 87698831) is 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid.
What is the SMILES notation for 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid?
The canonical SMILES for 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid is O=C1CC(CC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(=O)N1O.
What is the InChIKey of 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid?
The InChIKey is DTVYPWIPFAOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c20-17-8-10(18(21)19(17)22)7-15-13-4-2-1-3-12(13)14-6-5-11(9-16(14)15)26(23,24)25/h1-6,9-10,15,22H,7-8H2,(H,23,24,25).
What are the key properties of 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid?
9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid has a molecular weight of 373.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid is sourced from PubChem (CID 87698831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).