1-chloro-2-(chloromethyl)-5-methylsulfonylpentane

C7H14Cl2O2S — CID 79447366

IUPAC1-chloro-2-(chloromethyl)-5-methylsulfonylpentane
SMILESCS(=O)(=O)CCCC(CCl)CCl
InChIInChI=1S/C7H14Cl2O2S/c1-12(10,11)4-2-3-7(5-8)6-9/h7H,2-6H2,1H3
InChIKeyFUTUVFNSTPGNEJ-UHFFFAOYSA-N
MW233.16 g/mol
LogP1.90
Rot. Bonds6

About 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane

1-chloro-2-(chloromethyl)-5-methylsulfonylpentane (PubChem CID 79447366) has the molecular formula C7H14Cl2O2S and a molecular weight of 233.16 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-5-methylsulfonylpentane
PubChem CID79447366
Molecular FormulaC7H14Cl2O2S
Molecular Weight233.16 g/mol
Exact Mass232.01
IUPAC Name1-chloro-2-(chloromethyl)-5-methylsulfonylpentane
SMILESCS(=O)(=O)CCCC(CCl)CCl
InChIInChI=1S/C7H14Cl2O2S/c1-12(10,11)4-2-3-7(5-8)6-9/h7H,2-6H2,1H3
InChIKeyFUTUVFNSTPGNEJ-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 51.90
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-(chloromethyl)-5-methylsulfonylpentane?
The IUPAC name of 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane (CID 79447366) is 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane?
The canonical SMILES for 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane is CS(=O)(=O)CCCC(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane?
The InChIKey is FUTUVFNSTPGNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2O2S/c1-12(10,11)4-2-3-7(5-8)6-9/h7H,2-6H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane?
1-chloro-2-(chloromethyl)-5-methylsulfonylpentane has a molecular weight of 233.16 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-5-methylsulfonylpentane is sourced from PubChem (CID 79447366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).