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

C18H15NO7S — CID 87313884

IUPAC9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid
SMILESO=C1CC(OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(=O)N1O
InChIInChI=1S/C18H15NO7S/c20-17-8-16(18(21)19(17)22)26-9-15-12-4-2-1-3-11(12)13-6-5-10(7-14(13)15)27(23,24)25/h1-7,15-16,22H,8-9H2,(H,23,24,25)
InChIKeyPYFHOXLGORCSDT-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.58
Rot. Bonds4

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

9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid (PubChem CID 87313884) has the molecular formula C18H15NO7S and a molecular weight of 389.39 g/mol. Its IUPAC name is 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid.

Molecular Properties

Compound Name9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid
PubChem CID87313884
Molecular FormulaC18H15NO7S
Molecular Weight389.39 g/mol
Exact Mass389.06
IUPAC Name9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid
SMILESO=C1CC(OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(=O)N1O
InChIInChI=1S/C18H15NO7S/c20-17-8-16(18(21)19(17)22)26-9-15-12-4-2-1-3-11(12)13-6-5-10(7-14(13)15)27(23,24)25/h1-7,15-16,22H,8-9H2,(H,23,24,25)
InChIKeyPYFHOXLGORCSDT-UHFFFAOYSA-N
XLogP1.58
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)methyl]-9H-fluorene-2-sulfonic acid
CID 87698831
9-(formyloxymethyl)-9H-fluorene-2-sulfonic acid
CID 18680044
9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid
CID 175249700
9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
CID 58372655
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonic acid
CID 141399633
9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
CID 141007243
(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid
CID 172994769
9H-fluoren-9-ylmethyl (2S)-3-hydroxy-2-(2-methylpropyl)-5-oxopyrrolidine-1-carboxylate
CID 70953072
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
(2S)-2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 45024429

Frequently Asked Questions

What is the IUPAC name of 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid?
The IUPAC name of 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid (CID 87313884) is 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid.
What is the SMILES notation for 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid?
The canonical SMILES for 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid is O=C1CC(OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(=O)N1O.
What is the InChIKey of 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid?
The InChIKey is PYFHOXLGORCSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7S/c20-17-8-16(18(21)19(17)22)26-9-15-12-4-2-1-3-11(12)13-6-5-10(7-14(13)15)27(23,24)25/h1-7,15-16,22H,8-9H2,(H,23,24,25).
What are the key properties of 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid?
9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid has a molecular weight of 389.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-hydroxy-2,5-dioxopyrrolidin-3-yl)oxymethyl]-9H-fluorene-2-sulfonic acid is sourced from PubChem (CID 87313884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).