1-chloro-2-(2-chloroethylsulfonylmethyl)benzene

C9H10Cl2O2S — CID 103288106

IUPAC1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
SMILESO=S(=O)(CCCl)Cc1ccccc1Cl
InChIInChI=1S/C9H10Cl2O2S/c10-5-6-14(12,13)7-8-3-1-2-4-9(8)11/h1-4H,5-7H2
InChIKeyYDDYXPWBXLGOPI-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.49
Rot. Bonds4

About 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene

1-chloro-2-(2-chloroethylsulfonylmethyl)benzene (PubChem CID 103288106) has the molecular formula C9H10Cl2O2S and a molecular weight of 253.15 g/mol. Its IUPAC name is 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
PubChem CID103288106
Molecular FormulaC9H10Cl2O2S
Molecular Weight253.15 g/mol
Exact Mass251.98
IUPAC Name1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
SMILESO=S(=O)(CCCl)Cc1ccccc1Cl
InChIInChI=1S/C9H10Cl2O2S/c10-5-6-14(12,13)7-8-3-1-2-4-9(8)11/h1-4H,5-7H2
InChIKeyYDDYXPWBXLGOPI-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chlorophenyl)methylsulfonyl]ethoxy]ethanol
CID 110913020
[3-[(2-chlorophenyl)methylsulfonylmethyl]-2-fluorophenyl]methanamine
CID 107120185
2-amino-3-[(2-chlorophenyl)methylsulfonyl]propanamide
CID 103288038
1-chloro-2-(2-chloroethyl)benzene
CID 12587535
[3-[(2-chlorophenyl)methylsulfonylmethyl]-2-pyridinyl]methanamine
CID 103291310
N-(2-aminoethyl)-2-[(2-chlorophenyl)methylsulfonyl]acetamide
CID 103291290
2-[(2-chlorophenyl)methylsulfonyl]-1-cyclopentylethanone
CID 103291146
2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
CID 103288816
3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline
CID 103351283
2-[2-[(2-chlorophenyl)methylsulfonyl]ethyl]-N-ethylcyclopentan-1-amine
CID 103290168
5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
CID 4516597
2-[(2-chlorophenyl)methylsulfonyl]-1-(5-ethylthiophen-2-yl)ethanone
CID 103291135

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene?
The IUPAC name of 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene (CID 103288106) is 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene.
What is the SMILES notation for 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene?
The canonical SMILES for 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene is O=S(=O)(CCCl)Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene?
The InChIKey is YDDYXPWBXLGOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2S/c10-5-6-14(12,13)7-8-3-1-2-4-9(8)11/h1-4H,5-7H2.
What are the key properties of 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene?
1-chloro-2-(2-chloroethylsulfonylmethyl)benzene has a molecular weight of 253.15 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-chloroethylsulfonylmethyl)benzene is sourced from PubChem (CID 103288106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).