methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate

C17H16O4SSe — CID 134932154

IUPACmethyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate
SMILESCOC(=O)/C(=C/CS(=O)(=O)c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C17H16O4SSe/c1-21-17(18)16(23-15-10-6-3-7-11-15)12-13-22(19,20)14-8-4-2-5-9-14/h2-12H,13H2,1H3/b16-12-
InChIKeyOVJXSCDZHLCSLT-VBKFSLOCSA-N
MW395.34 g/mol
LogP1.55
Rot. Bonds6

About methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate

methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate (PubChem CID 134932154) has the molecular formula C17H16O4SSe and a molecular weight of 395.34 g/mol. Its IUPAC name is methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate
PubChem CID134932154
Molecular FormulaC17H16O4SSe
Molecular Weight395.34 g/mol
Exact Mass395.99
IUPAC Namemethyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate
SMILESCOC(=O)/C(=C/CS(=O)(=O)c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C17H16O4SSe/c1-21-17(18)16(23-15-10-6-3-7-11-15)12-13-22(19,20)14-8-4-2-5-9-14/h2-12H,13H2,1H3/b16-12-
InChIKeyOVJXSCDZHLCSLT-VBKFSLOCSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821
Methyl (2E)-3-(phenylsulfonyl)-2-propenoate
CID 5371447
ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate
CID 135043138
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
Methyl (2Z)-3-(phenylsulfonyl)-2-propenoate
CID 12359754
Methyl 2-(benzenesulfonyl)prop-2-enoate
CID 14682681

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate (CID 134932154) is methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate is COC(=O)/C(=C/CS(=O)(=O)c1ccccc1)[Se]c1ccccc1.
What is the InChIKey of methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate?
The InChIKey is OVJXSCDZHLCSLT-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H16O4SSe/c1-21-17(18)16(23-15-10-6-3-7-11-15)12-13-22(19,20)14-8-4-2-5-9-14/h2-12H,13H2,1H3/b16-12-.
What are the key properties of methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate?
methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate has a molecular weight of 395.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(benzenesulfonyl)-2-phenylselanylbut-2-enoate is sourced from PubChem (CID 134932154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).