(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate

C26H26NO4S2- — CID 134882418

IUPAC(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-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(21(3)19-25(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/h4-19,21,26,28H,1H2,2-3H3/p-1/b25-19-/t21-,26-,32-/m1/s1
InChIKeyMCRVNFHQECCJRF-VZBVTTPLSA-M
MW480.63 g/mol
LogP4.80
Rot. Bonds8

About (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate

(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate (PubChem CID 134882418) has the molecular formula C26H26NO4S2- and a molecular weight of 480.63 g/mol. Its IUPAC name is (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate.

Molecular Properties

Compound Name(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate
PubChem CID134882418
Molecular FormulaC26H26NO4S2-
Molecular Weight480.63 g/mol
Exact Mass480.13
IUPAC Name(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-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(21(3)19-25(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/h4-19,21,26,28H,1H2,2-3H3/p-1/b25-19-/t21-,26-,32-/m1/s1
InChIKeyMCRVNFHQECCJRF-VZBVTTPLSA-M
XLogP4.80
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 ≤ 54.80
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'}

Analyze (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate?
The IUPAC name of (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate (CID 134882418) is (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate.
What is the SMILES notation for (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate?
The canonical SMILES for (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-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 (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate?
The InChIKey is MCRVNFHQECCJRF-VZBVTTPLSA-M. The full InChI is InChI=1S/C26H27NO4S2/c1-4-26(21(3)19-25(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/h4-19,21,26,28H,1H2,2-3H3/p-1/b25-19-/t21-,26-,32-/m1/s1.
What are the key properties of (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate?
(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate has a molecular weight of 480.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate is sourced from PubChem (CID 134882418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).