bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C36H16BF20NO5S — CID 139752876

About bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139752876) has the molecular formula C36H16BF20NO5S and a molecular weight of 965.36 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139752876
• Molecular Formula: C36H16BF20NO5S
• Molecular Weight: 965.36 g/mol
• Exact Mass: 965.05
• IUPAC Name: bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;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(C[S+](CCO)CCO)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24BF20.C12H16NO5S/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;14-4-6-19(7-5-15)9-12(16)10-2-1-3-11(8-10)13(17)18/h;1-3,8,14-15H,4-7,9H2/q-1;+1
• InChIKey: HBWHRBDEHQVQLI-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 100.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.36
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139752876) is bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;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(C[S+](CCO)CCO)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is HBWHRBDEHQVQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C12H16NO5S/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;14-4-6-19(7-5-15)9-12(16)10-2-1-3-11(8-10)13(17)18/h;1-3,8,14-15H,4-7,9H2/q-1;+1.

What are the key properties of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 965.36 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139752876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).