2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid

C20H14NO6S+ — CID 87392086

IUPAC2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid
SMILESO=C1CCC(=O)[N+]1(O)c1cc2ccc3cccc4ccc(c1S(=O)(=O)O)c2c34
InChIInChI=1S/C20H13NO6S/c22-16-8-9-17(23)21(16,24)15-10-13-5-4-11-2-1-3-12-6-7-14(19(13)18(11)12)20(15)28(25,26)27/h1-7,10,24H,8-9H2/p+1
InChIKeyMFVVPZZGHKNTJX-UHFFFAOYSA-O
MW396.40 g/mol
LogP3.37
Rot. Bonds2

About 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid

2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid (PubChem CID 87392086) has the molecular formula C20H14NO6S+ and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid
PubChem CID87392086
Molecular FormulaC20H14NO6S+
Molecular Weight396.40 g/mol
Exact Mass396.05
IUPAC Name2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid
SMILESO=C1CCC(=O)[N+]1(O)c1cc2ccc3cccc4ccc(c1S(=O)(=O)O)c2c34
InChIInChI=1S/C20H13NO6S/c22-16-8-9-17(23)21(16,24)15-10-13-5-4-11-2-1-3-12-6-7-14(19(13)18(11)12)20(15)28(25,26)27/h1-7,10,24H,8-9H2/p+1
InChIKeyMFVVPZZGHKNTJX-UHFFFAOYSA-O
XLogP3.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.37
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-iodopyrene-1-sulfonic acid
CID 175369133
ethene;pyrene-1-sulfonic acid
CID 157123261
(1-sulfooxypyren-2-yl) hydrogen sulfate
CID 91271248
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
pyrene-1,2,3-tricarbaldehyde
CID 87124347
3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one
CID 139608551
(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
CID 21122756
1-[(E)-3-carboxy-3-oxoprop-1-enyl]pyren-2-olate
CID 54692427
3,8-dioxapentacyclo[12.6.2.02,9.011,21.018,22]docosa-1(21),2(9),5,10,12,14(22),15,17,19-nonaene-4,7-dione
CID 142705506
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene
CID 174280947

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid?
The IUPAC name of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid (CID 87392086) is 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid.
What is the SMILES notation for 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid?
The canonical SMILES for 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid is O=C1CCC(=O)[N+]1(O)c1cc2ccc3cccc4ccc(c1S(=O)(=O)O)c2c34.
What is the InChIKey of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid?
The InChIKey is MFVVPZZGHKNTJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13NO6S/c22-16-8-9-17(23)21(16,24)15-10-13-5-4-11-2-1-3-12-6-7-14(19(13)18(11)12)20(15)28(25,26)27/h1-7,10,24H,8-9H2/p+1.
What are the key properties of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid?
2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid has a molecular weight of 396.40 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid is sourced from PubChem (CID 87392086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).