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

C22H19NO6S2 — CID 71712705

IUPAC[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene
SMILESO=[N+]([O-])/C(=C/c1ccccc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO6S2/c24-23(25)19(16-18-10-4-1-5-11-18)17-22(30(26,27)20-12-6-2-7-13-20)31(28,29)21-14-8-3-9-15-21/h1-16,22H,17H2/b19-16+
InChIKeyKLMCFYVQHREHAL-KNTRCKAVSA-N
MW457.53 g/mol
LogP3.97
Rot. Bonds8

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

[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene (PubChem CID 71712705) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene
PubChem CID71712705
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene
SMILESO=[N+]([O-])/C(=C/c1ccccc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO6S2/c24-23(25)19(16-18-10-4-1-5-11-18)17-22(30(26,27)20-12-6-2-7-13-20)31(28,29)21-14-8-3-9-15-21/h1-16,22H,17H2/b19-16+
InChIKeyKLMCFYVQHREHAL-KNTRCKAVSA-N
XLogP3.97
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.97
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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Related Compounds

1-[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene
CID 71712850
1-[(Z)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]-4-fluorobenzene
CID 102582957
1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
1-fluoro-2-methyl-3-[(Z)-2-nitro-3-phenylprop-2-enyl]benzene
CID 67773637
(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate
CID 53343251
[(Z)-2-chloro-2-nitroethenyl]benzene
CID 10877784
2-nitroprop-1-enylbenzene
CID 12807
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene
CID 101463215
(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol
CID 15727077

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene?
The IUPAC name of [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene (CID 71712705) is [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene is O=[N+]([O-])/C(=C/c1ccccc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene?
The InChIKey is KLMCFYVQHREHAL-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H19NO6S2/c24-23(25)19(16-18-10-4-1-5-11-18)17-22(30(26,27)20-12-6-2-7-13-20)31(28,29)21-14-8-3-9-15-21/h1-16,22H,17H2/b19-16+.
What are the key properties of [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene?
[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene has a molecular weight of 457.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 71712705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).