(2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C47H18BF20NO2S — CID 139739721

About (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739721) has the molecular formula C47H18BF20NO2S and a molecular weight of 1051.50 g/mol. Its IUPAC name is (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739721
• Molecular Formula: C47H18BF20NO2S
• Molecular Weight: 1051.50 g/mol
• Exact Mass: 1051.08
• IUPAC Name: (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: 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.O=C(Oc1ccccc1S)c1c2ccccc2cc[n+]1Cc1ccccc1
• InChI: InChI=1S/C24BF20.C23H17NO2S/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;25-23(26-20-12-6-7-13-21(20)27)22-19-11-5-4-10-18(19)14-15-24(22)16-17-8-2-1-3-9-17/h;1-15H,16H2/q-1;/p+1
• InChIKey: JUXSSOISJFSLGA-UHFFFAOYSA-O
• XLogP: 10.53
• TPSA: 30.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.50
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739721) is (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.O=C(Oc1ccccc1S)c1c2ccccc2cc[n+]1Cc1ccccc1.

What is the InChIKey of (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is JUXSSOISJFSLGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C23H17NO2S/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;25-23(26-20-12-6-7-13-21(20)27)22-19-11-5-4-10-18(19)14-15-24(22)16-17-8-2-1-3-9-17/h;1-15H,16H2/q-1;/p+1.

What are the key properties of (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

(2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1051.50 g/mol, XLogP of 10.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).