[(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene

C18H21O5PS — CID 13160450

IUPAC[(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21O5PS/c1-3-22-24(19,23-4-2)18(15-16-11-7-5-8-12-16)25(20,21)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15+
InChIKeyWEMDZASAPFRIOQ-OBGWFSINSA-N
MW380.40 g/mol
LogP4.72
Rot. Bonds8

About [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene

[(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene (PubChem CID 13160450) has the molecular formula C18H21O5PS and a molecular weight of 380.40 g/mol. Its IUPAC name is [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene
PubChem CID13160450
Molecular FormulaC18H21O5PS
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Name[(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21O5PS/c1-3-22-24(19,23-4-2)18(15-16-11-7-5-8-12-16)25(20,21)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15+
InChIKeyWEMDZASAPFRIOQ-OBGWFSINSA-N
XLogP4.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene 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

Bis(propan-2-yl) [(4-methylbenzenesulfonyl)oxy]methanephosphonate
CID 10893487
Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate
CID 4193599
Diethyl ((phenylsulfonyl)methyl)phosphonate
CID 10891636
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
(1-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
[Diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene
CID 10091310
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
CID 10992486
1-(Dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
CID 13012381

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene?
The IUPAC name of [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene (CID 13160450) is [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene.
What is the SMILES notation for [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene?
The canonical SMILES for [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene is CCOP(=O)(OCC)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene?
The InChIKey is WEMDZASAPFRIOQ-OBGWFSINSA-N. The full InChI is InChI=1S/C18H21O5PS/c1-3-22-24(19,23-4-2)18(15-16-11-7-5-8-12-16)25(20,21)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15+.
What are the key properties of [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene?
[(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene has a molecular weight of 380.40 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene is sourced from PubChem (CID 13160450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).