(4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H35BF24OS — CID 23133216

About (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 23133216) has the molecular formula C54H35BF24OS and a molecular weight of 1198.70 g/mol. Its IUPAC name is (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 23133216
• Molecular Formula: C54H35BF24OS
• Molecular Weight: 1198.70 g/mol
• Exact Mass: 1198.21
• IUPAC Name: (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)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.C22H23OS/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;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h1-12H;4-17H,2-3,18H2,1H3/q-1;+1
• InChIKey: OIKGKCSSYSYCPB-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.70
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 23133216) is (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)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-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is OIKGKCSSYSYCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H23OS/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;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h1-12H;4-17H,2-3,18H2,1H3/q-1;+1.

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

(4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1198.70 g/mol, XLogP of 17.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 23133216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).