2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum

C22H20NO4PtS- — CID 139253835

IUPAC2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
SMILESCC(=O)/C=C(/C)O.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Pt]
InChIInChI=1S/C17H12NO2S.C5H8O2.Pt/c19-21(20,15-6-2-1-3-7-15)16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJDEVCEKFQACHNC-LWFKIUJUSA-N
MW589.55 g/mol
LogP4.42
Rot. Bonds4

About 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum

2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum (PubChem CID 139253835) has the molecular formula C22H20NO4PtS- and a molecular weight of 589.55 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
PubChem CID139253835
Molecular FormulaC22H20NO4PtS-
Molecular Weight589.55 g/mol
Exact Mass589.08
IUPAC Name2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
SMILESCC(=O)/C=C(/C)O.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Pt]
InChIInChI=1S/C17H12NO2S.C5H8O2.Pt/c19-21(20,15-6-2-1-3-7-15)16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJDEVCEKFQACHNC-LWFKIUJUSA-N
XLogP4.42
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(Benzenesulfonyl)ethyl]pyridine
CID 3050831
3-[5-(4-fluorophenyl)sulfinyl-2-pyridinyl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 136114126
3-[5-(4-fluorophenyl)sulfinyl-2-pyridinyl]-4-hydroxy-1-propan-2-yl-2H-pyrrol-5-one
CID 136388769
(E)-4-(benzenesulfonyl)-3-methylsulfanyl-1-pyridin-2-ylbut-2-en-1-one
CID 134881401
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253829
(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
CID 139253831
4-(Benzenesulfonyl)-2-methylpyridine
CID 154722250
5-(Benzenesulfonyl)-2-methylpyridine
CID 12204959
2-[3-(Benzenesulfonyl)prop-1-en-2-yl]pyridine
CID 19901327
(Z)-3-butylsulfonyl-4-pyridin-2-ylbut-3-en-2-one
CID 20260819
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20767354

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
The IUPAC name of 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum (CID 139253835) is 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum.
What is the SMILES notation for 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
The canonical SMILES for 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum is CC(=O)/C=C(/C)O.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Pt].
What is the InChIKey of 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
The InChIKey is JDEVCEKFQACHNC-LWFKIUJUSA-N. The full InChI is InChI=1S/C17H12NO2S.C5H8O2.Pt/c19-21(20,15-6-2-1-3-7-15)16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum?
2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum has a molecular weight of 589.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum is sourced from PubChem (CID 139253835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).