1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene

C22H18FNO6S2 — CID 71712850

IUPAC1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene
SMILESO=[N+]([O-])/C(=C/c1ccc(F)cc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18FNO6S2/c23-18-13-11-17(12-14-18)15-19(24(25)26)16-22(31(27,28)20-7-3-1-4-8-20)32(29,30)21-9-5-2-6-10-21/h1-15,22H,16H2/b19-15+
InChIKeyCGJRIFHGHPEMRM-XDJHFCHBSA-N
MW475.52 g/mol
LogP4.11
Rot. Bonds8

About 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene

1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene (PubChem CID 71712850) has the molecular formula C22H18FNO6S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene
PubChem CID71712850
Molecular FormulaC22H18FNO6S2
Molecular Weight475.52 g/mol
Exact Mass475.06
IUPAC Name1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene
SMILESO=[N+]([O-])/C(=C/c1ccc(F)cc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18FNO6S2/c23-18-13-11-17(12-14-18)15-19(24(25)26)16-22(31(27,28)20-7-3-1-4-8-20)32(29,30)21-9-5-2-6-10-21/h1-15,22H,16H2/b19-15+
InChIKeyCGJRIFHGHPEMRM-XDJHFCHBSA-N
XLogP4.11
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene?
The IUPAC name of 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene (CID 71712850) is 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene?
The canonical SMILES for 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene is O=[N+]([O-])/C(=C/c1ccc(F)cc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene?
The InChIKey is CGJRIFHGHPEMRM-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H18FNO6S2/c23-18-13-11-17(12-14-18)15-19(24(25)26)16-22(31(27,28)20-7-3-1-4-8-20)32(29,30)21-9-5-2-6-10-21/h1-15,22H,16H2/b19-15+.
What are the key properties of 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene?
1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene has a molecular weight of 475.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene is sourced from PubChem (CID 71712850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).