1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene

C11H16ClO5PS — CID 13319199

IUPAC1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C11H16ClO5PS/c1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyLCEUVFGKRKDMHU-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.34
Rot. Bonds7

About 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene

1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene (PubChem CID 13319199) has the molecular formula C11H16ClO5PS and a molecular weight of 326.74 g/mol. Its IUPAC name is 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene
PubChem CID13319199
Molecular FormulaC11H16ClO5PS
Molecular Weight326.74 g/mol
Exact Mass326.01
IUPAC Name1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C11H16ClO5PS/c1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyLCEUVFGKRKDMHU-UHFFFAOYSA-N
XLogP3.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene 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 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene?
The IUPAC name of 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene (CID 13319199) is 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene is CCOP(=O)(CS(=O)(=O)c1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene?
The InChIKey is LCEUVFGKRKDMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO5PS/c1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene?
1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene has a molecular weight of 326.74 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(diethoxyphosphorylmethylsulfonyl)benzene is sourced from PubChem (CID 13319199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).