[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium

C29H27NO3PS+ — CID 22403580

IUPAC[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium
SMILESCc1ccc(S(=O)(=O)N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H27NO3PS/c1-23-17-19-27(20-18-23)35(32,33)30-22-21-28(29(30)31)34(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,28H,21-22H2,1H3/q+1
InChIKeyNUZMKPQIZOWLGN-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.28
Rot. Bonds6

About [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium

[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium (PubChem CID 22403580) has the molecular formula C29H27NO3PS+ and a molecular weight of 500.58 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium
PubChem CID22403580
Molecular FormulaC29H27NO3PS+
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Name[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium
SMILESCc1ccc(S(=O)(=O)N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H27NO3PS/c1-23-17-19-27(20-18-23)35(32,33)30-22-21-28(29(30)31)34(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,28H,21-22H2,1H3/q+1
InChIKeyNUZMKPQIZOWLGN-UHFFFAOYSA-N
XLogP4.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-cyclopropyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
CID 10719020
(1-hydroxy-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
CID 11797445
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(4S)-4-[dimethyl(phenyl)silyl]-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 135063034
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
CID 10672424
1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
CID 10990933
(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione
CID 102069126
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium (CID 22403580) is [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium is Cc1ccc(S(=O)(=O)N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The InChIKey is NUZMKPQIZOWLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3PS/c1-23-17-19-27(20-18-23)35(32,33)30-22-21-28(29(30)31)34(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,28H,21-22H2,1H3/q+1.
What are the key properties of [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium has a molecular weight of 500.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium is sourced from PubChem (CID 22403580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).