1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene

C9H11ClO5S2 — CID 20688493

IUPAC1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene
SMILESCc1cc(SOOO)ccc1S(=O)(=O)CCCl
InChIInChI=1S/C9H11ClO5S2/c1-7-6-8(16-15-14-11)2-3-9(7)17(12,13)5-4-10/h2-3,6,11H,4-5H2,1H3
InChIKeyAHSPDXOIDOWFFU-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.44
Rot. Bonds6

About 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene

1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene (PubChem CID 20688493) has the molecular formula C9H11ClO5S2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene
PubChem CID20688493
Molecular FormulaC9H11ClO5S2
Molecular Weight298.77 g/mol
Exact Mass297.97
IUPAC Name1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene
SMILESCc1cc(SOOO)ccc1S(=O)(=O)CCCl
InChIInChI=1S/C9H11ClO5S2/c1-7-6-8(16-15-14-11)2-3-9(7)17(12,13)5-4-10/h2-3,6,11H,4-5H2,1H3
InChIKeyAHSPDXOIDOWFFU-UHFFFAOYSA-N
XLogP2.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)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-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene?
The IUPAC name of 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene (CID 20688493) is 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene is Cc1cc(SOOO)ccc1S(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene?
The InChIKey is AHSPDXOIDOWFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO5S2/c1-7-6-8(16-15-14-11)2-3-9(7)17(12,13)5-4-10/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene?
1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene has a molecular weight of 298.77 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 20688493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).