dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H33BF24O2S — CID 139727417

About dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727417) has the molecular formula C46H33BF24O2S and a molecular weight of 1116.60 g/mol. Its IUPAC name is dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139727417
• Molecular Formula: C46H33BF24O2S
• Molecular Weight: 1116.60 g/mol
• Exact Mass: 1116.19
• IUPAC Name: dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: C[S+](C)CC(=O)c1ccc(OC(C)(C)C)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.C14H21O2S/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;1-14(2,3)16-12-8-6-11(7-9-12)13(15)10-17(4)5/h1-12H;6-9H,10H2,1-5H3/q-1;+1
• InChIKey: IYSCOEUPEVHBNL-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.60
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727417) is dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](C)CC(=O)c1ccc(OC(C)(C)C)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 dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is IYSCOEUPEVHBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H21O2S/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;1-14(2,3)16-12-8-6-11(7-9-12)13(15)10-17(4)5/h1-12H;6-9H,10H2,1-5H3/q-1;+1.

What are the key properties of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1116.60 g/mol, XLogP of 14.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).