(2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C43H29BF24O5S — CID 139727974

About (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727974) has the molecular formula C43H29BF24O5S and a molecular weight of 1124.53 g/mol. Its IUPAC name is (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139727974
• Molecular Formula: C43H29BF24O5S
• Molecular Weight: 1124.53 g/mol
• Exact Mass: 1124.14
• IUPAC Name: (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: COC(=O)C(C(=O)OC)=C(C[S+](C)C)C(C)=O.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H12BF24.C11H17O5S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-7(12)8(6-17(4)5)9(10(13)15-2)11(14)16-3/h1-12H;6H2,1-5H3/q-1;+1
• InChIKey: YBPAKWWQZYZSGQ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.53
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727974) is (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is COC(=O)C(C(=O)OC)=C(C[S+](C)C)C(C)=O.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is YBPAKWWQZYZSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C11H17O5S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-7(12)8(6-17(4)5)9(10(13)15-2)11(14)16-3/h1-12H;6H2,1-5H3/q-1;+1.

What are the key properties of (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

(2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1124.53 g/mol, XLogP of 11.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).