1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene

C19H19NO7S2 — CID 26183351

IUPAC1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene
SMILESCO[C@@H](C)/C(=C/C=C/S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO7S2/c1-15(27-2)19(9-6-14-28(23,24)17-7-4-3-5-8-17)29(25,26)18-12-10-16(11-13-18)20(21)22/h3-15H,1-2H3/b14-6+,19-9-/t15-/m0/s1
InChIKeyVCXILYATOBOWIQ-CYYQZKAESA-N
MW437.50 g/mol
LogP3.27
Rot. Bonds8

About 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene

1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene (PubChem CID 26183351) has the molecular formula C19H19NO7S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene
PubChem CID26183351
Molecular FormulaC19H19NO7S2
Molecular Weight437.50 g/mol
Exact Mass437.06
IUPAC Name1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene
SMILESCO[C@@H](C)/C(=C/C=C/S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO7S2/c1-15(27-2)19(9-6-14-28(23,24)17-7-4-3-5-8-17)29(25,26)18-12-10-16(11-13-18)20(21)22/h3-15H,1-2H3/b14-6+,19-9-/t15-/m0/s1
InChIKeyVCXILYATOBOWIQ-CYYQZKAESA-N
XLogP3.27
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene
CID 15092082
1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene
CID 88656944
1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036138
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene
CID 163812551
1-(4-chloro-5-methoxyhexa-2,3-dienyl)sulfonyl-4-nitrobenzene
CID 12836451
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
benzenesulfonyl 4-nitrobenzoate
CID 11197556
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036121
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene?
The IUPAC name of 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene (CID 26183351) is 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene.
What is the SMILES notation for 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene?
The canonical SMILES for 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene is CO[C@@H](C)/C(=C/C=C/S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene?
The InChIKey is VCXILYATOBOWIQ-CYYQZKAESA-N. The full InChI is InChI=1S/C19H19NO7S2/c1-15(27-2)19(9-6-14-28(23,24)17-7-4-3-5-8-17)29(25,26)18-12-10-16(11-13-18)20(21)22/h3-15H,1-2H3/b14-6+,19-9-/t15-/m0/s1.
What are the key properties of 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene?
1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene has a molecular weight of 437.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene is sourced from PubChem (CID 26183351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).