1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene

C13H18Cl2O2S — CID 66048378

IUPAC1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene
SMILESCS(=O)(=O)CCCC(CCl)Cc1ccccc1Cl
InChIInChI=1S/C13H18Cl2O2S/c1-18(16,17)8-4-5-11(10-14)9-12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyUEJWQFPHNINBKA-UHFFFAOYSA-N
MW309.26 g/mol
LogP3.56
Rot. Bonds7

About 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene

1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene (PubChem CID 66048378) has the molecular formula C13H18Cl2O2S and a molecular weight of 309.26 g/mol. Its IUPAC name is 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene
PubChem CID66048378
Molecular FormulaC13H18Cl2O2S
Molecular Weight309.26 g/mol
Exact Mass308.04
IUPAC Name1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene
SMILESCS(=O)(=O)CCCC(CCl)Cc1ccccc1Cl
InChIInChI=1S/C13H18Cl2O2S/c1-18(16,17)8-4-5-11(10-14)9-12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyUEJWQFPHNINBKA-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene?
The IUPAC name of 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene (CID 66048378) is 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene?
The canonical SMILES for 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene is CS(=O)(=O)CCCC(CCl)Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene?
The InChIKey is UEJWQFPHNINBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O2S/c1-18(16,17)8-4-5-11(10-14)9-12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene?
1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene has a molecular weight of 309.26 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene is sourced from PubChem (CID 66048378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).