dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C40H23BF24OS2 — CID 139727247

About dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727247) has the molecular formula C40H23BF24OS2 and a molecular weight of 1050.52 g/mol. Its IUPAC name is dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139727247
• Molecular Formula: C40H23BF24OS2
• Molecular Weight: 1050.52 g/mol
• Exact Mass: 1050.09
• IUPAC Name: dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: C[S+](C)Oc1ccccc1S.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.C8H10OS2/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)9-7-5-3-4-6-8(7)10/h1-12H;3-6H,1-2H3/q-1;/p+1
• InChIKey: DBKJKNKKKFUTOW-UHFFFAOYSA-O
• XLogP: 13.36
• TPSA: 9.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.52
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727247) is dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](C)Oc1ccccc1S.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 dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is DBKJKNKKKFUTOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C8H10OS2/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)9-7-5-3-4-6-8(7)10/h1-12H;3-6H,1-2H3/q-1;/p+1.

What are the key properties of dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1050.52 g/mol, XLogP of 13.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).