(2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate

C26H26NO4S2- — CID 134882655

IUPAC(2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate
SMILESC=C[C@H]([C@@H](/C=C(/C)[O-])c1ccccc1)[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H27NO4S2/c1-4-26(25(19-21(3)28)22-11-7-5-8-12-22)32(29,23-13-9-6-10-14-23)27-33(30,31)24-17-15-20(2)16-18-24/h4-19,25-26,28H,1H2,2-3H3/p-1/b21-19-/t25-,26+,32+/m0/s1
InChIKeyDINZEDOITKLQQT-UKERRJKBSA-M
MW480.63 g/mol
LogP4.81
Rot. Bonds8

About (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate

(2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate (PubChem CID 134882655) has the molecular formula C26H26NO4S2- and a molecular weight of 480.63 g/mol. Its IUPAC name is (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate.

Molecular Properties

Compound Name(2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate
PubChem CID134882655
Molecular FormulaC26H26NO4S2-
Molecular Weight480.63 g/mol
Exact Mass480.13
IUPAC Name(2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate
SMILESC=C[C@H]([C@@H](/C=C(/C)[O-])c1ccccc1)[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H27NO4S2/c1-4-26(25(19-21(3)28)22-11-7-5-8-12-22)32(29,23-13-9-6-10-14-23)27-33(30,31)24-17-15-20(2)16-18-24/h4-19,25-26,28H,1H2,2-3H3/p-1/b21-19-/t25-,26+,32+/m0/s1
InChIKeyDINZEDOITKLQQT-UKERRJKBSA-M
XLogP4.81
TPSA86.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate?
The IUPAC name of (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate (CID 134882655) is (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate.
What is the SMILES notation for (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate?
The canonical SMILES for (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate is C=C[C@H]([C@@H](/C=C(/C)[O-])c1ccccc1)[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate?
The InChIKey is DINZEDOITKLQQT-UKERRJKBSA-M. The full InChI is InChI=1S/C26H27NO4S2/c1-4-26(25(19-21(3)28)22-11-7-5-8-12-22)32(29,23-13-9-6-10-14-23)27-33(30,31)24-17-15-20(2)16-18-24/h4-19,25-26,28H,1H2,2-3H3/p-1/b21-19-/t25-,26+,32+/m0/s1.
What are the key properties of (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate?
(2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate has a molecular weight of 480.63 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate is sourced from PubChem (CID 134882655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).