(4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C41H25BF24OS — CID 139727631

About (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727631) has the molecular formula C41H25BF24OS and a molecular weight of 1032.48 g/mol. Its IUPAC name is (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139727631
• Molecular Formula: C41H25BF24OS
• Molecular Weight: 1032.48 g/mol
• Exact Mass: 1032.13
• IUPAC Name: (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: C[S+](C)Cc1ccc(O)cc1.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.C9H12OS/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;1-11(2)7-8-3-5-9(10)6-4-8/h1-12H;3-6H,7H2,1-2H3/q-1;/p+1
• InChIKey: NWTWZDWFMGZKKQ-UHFFFAOYSA-O
• XLogP: 12.98
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.48
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727631) is (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](C)Cc1ccc(O)cc1.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 (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is NWTWZDWFMGZKKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C9H12OS/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;1-11(2)7-8-3-5-9(10)6-4-8/h1-12H;3-6H,7H2,1-2H3/q-1;/p+1.

What are the key properties of (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

(4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1032.48 g/mol, XLogP of 12.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).