N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide

C18H5BF10N2O4S — CID 122402800

IUPACN-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H5BF10N2O4S/c20-9-7(10(21)14(25)17(28)13(9)24)19(8-11(22)15(26)18(29)16(27)12(8)23)30-36(34,35)6-3-1-5(2-4-6)31(32)33/h1-4,30H
InChIKeyDCJOSVOENWLIHY-UHFFFAOYSA-N
MW546.11 g/mol
LogP3.07
Rot. Bonds6

About N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide

N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide (PubChem CID 122402800) has the molecular formula C18H5BF10N2O4S and a molecular weight of 546.11 g/mol. Its IUPAC name is N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide
PubChem CID122402800
Molecular FormulaC18H5BF10N2O4S
Molecular Weight546.11 g/mol
Exact Mass545.99
IUPAC NameN-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H5BF10N2O4S/c20-9-7(10(21)14(25)17(28)13(9)24)19(8-11(22)15(26)18(29)16(27)12(8)23)30-36(34,35)6-3-1-5(2-4-6)31(32)33/h1-4,30H
InChIKeyDCJOSVOENWLIHY-UHFFFAOYSA-N
XLogP3.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.11
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide (CID 122402800) is N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide?
The InChIKey is DCJOSVOENWLIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5BF10N2O4S/c20-9-7(10(21)14(25)17(28)13(9)24)19(8-11(22)15(26)18(29)16(27)12(8)23)30-36(34,35)6-3-1-5(2-4-6)31(32)33/h1-4,30H.
What are the key properties of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide?
N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide has a molecular weight of 546.11 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).