3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H11BF23NOS — CID 139744044

About 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139744044) has the molecular formula C39H11BF23NOS and a molecular weight of 989.36 g/mol. Its IUPAC name is 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139744044
• Molecular Formula: C39H11BF23NOS
• Molecular Weight: 989.36 g/mol
• Exact Mass: 989.03
• IUPAC Name: 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: FC(F)(F)Oc1sc2ccccc2[n+]1Cc1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C24BF20.C15H11F3NOS/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;16-15(17,18)20-14-19(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)21-14/h;1-9H,10H2/q-1;+1
• InChIKey: NPMLLSIVSQGNSQ-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.36
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139744044) is 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is FC(F)(F)Oc1sc2ccccc2[n+]1Cc1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

What is the InChIKey of 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is NPMLLSIVSQGNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H11F3NOS/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;16-15(17,18)20-14-19(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)21-14/h;1-9H,10H2/q-1;+1.

What are the key properties of 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 989.36 g/mol, XLogP of 9.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139744044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).