1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene

C10H12Cl2O4S — CID 66224121

IUPAC1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene
SMILESCOC(CS(=O)(=O)c1c(Cl)cccc1Cl)OC
InChIInChI=1S/C10H12Cl2O4S/c1-15-9(16-2)6-17(13,14)10-7(11)4-3-5-8(10)12/h3-5,9H,6H2,1-2H3
InChIKeyPPCDGVZBFVKLQJ-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.39
Rot. Bonds5

About 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene

1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene (PubChem CID 66224121) has the molecular formula C10H12Cl2O4S and a molecular weight of 299.18 g/mol. Its IUPAC name is 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene
PubChem CID66224121
Molecular FormulaC10H12Cl2O4S
Molecular Weight299.18 g/mol
Exact Mass297.98
IUPAC Name1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene
SMILESCOC(CS(=O)(=O)c1c(Cl)cccc1Cl)OC
InChIInChI=1S/C10H12Cl2O4S/c1-15-9(16-2)6-17(13,14)10-7(11)4-3-5-8(10)12/h3-5,9H,6H2,1-2H3
InChIKeyPPCDGVZBFVKLQJ-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)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

2-(2,6-dichlorophenyl)sulfonyl-N-methyl-1-phenylethanamine
CID 64674939
1-cyclopropyl-2-(2,6-dichlorophenyl)sulfonyl-N-methylethanamine
CID 64675532
3-(2,6-dichlorophenyl)sulfonyl-2-phenylpropanenitrile
CID 64692028
3-chloro-2-(methoxymethylsulfonyl)aniline
CID 81182200
1-cyclohexyl-2-(2,6-dichlorophenyl)sulfonylethanamine
CID 104754082
2-(2,2-dimethoxyethylsulfonyl)naphthalene
CID 66223688
1,3-dichloro-2-(2,2-dimethoxyethoxy)benzene
CID 66224051
2-(2,6-dichlorophenyl)sulfonylacetonitrile
CID 610700
N-[2-(2,6-dichlorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675930
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543
2,6-dichloro-N,N-diethylbenzenesulfonamide
CID 3331535
propan-2-yl 2-chloro-6-ethylbenzenesulfonate
CID 22910431

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene?
The IUPAC name of 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene (CID 66224121) is 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene is COC(CS(=O)(=O)c1c(Cl)cccc1Cl)OC.
What is the InChIKey of 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene?
The InChIKey is PPCDGVZBFVKLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O4S/c1-15-9(16-2)6-17(13,14)10-7(11)4-3-5-8(10)12/h3-5,9H,6H2,1-2H3.
What are the key properties of 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene?
1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene has a molecular weight of 299.18 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene is sourced from PubChem (CID 66224121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).