3,3-bis(chloromethyl)-1-propylsulfonylhexane

C11H22Cl2O2S — CID 106734849

IUPAC3,3-bis(chloromethyl)-1-propylsulfonylhexane
SMILESCCCC(CCl)(CCl)CCS(=O)(=O)CCC
InChIInChI=1S/C11H22Cl2O2S/c1-3-5-11(9-12,10-13)6-8-16(14,15)7-4-2/h3-10H2,1-2H3
InChIKeyISNRUIUHNGBLGU-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.47
Rot. Bonds9

About 3,3-bis(chloromethyl)-1-propylsulfonylhexane

3,3-bis(chloromethyl)-1-propylsulfonylhexane (PubChem CID 106734849) has the molecular formula C11H22Cl2O2S and a molecular weight of 289.27 g/mol. Its IUPAC name is 3,3-bis(chloromethyl)-1-propylsulfonylhexane.

Molecular Properties

Compound Name3,3-bis(chloromethyl)-1-propylsulfonylhexane
PubChem CID106734849
Molecular FormulaC11H22Cl2O2S
Molecular Weight289.27 g/mol
Exact Mass288.07
IUPAC Name3,3-bis(chloromethyl)-1-propylsulfonylhexane
SMILESCCCC(CCl)(CCl)CCS(=O)(=O)CCC
InChIInChI=1S/C11H22Cl2O2S/c1-3-5-11(9-12,10-13)6-8-16(14,15)7-4-2/h3-10H2,1-2H3
InChIKeyISNRUIUHNGBLGU-UHFFFAOYSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.47
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

4,4-bis(chloromethyl)-1-ethylsulfonylheptane
CID 79447311
3,3-bis(bromomethyl)-1-propylsulfonylpentane
CID 106734917
1-propylsulfonylpropane
CID 11709
3,3-bis(chloromethyl)-1-methylsulfonylpentane
CID 79447234
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
N-(2-chloroethyl)-2-propylsulfonylethanamine
CID 106730959
N-(2,2-diethyl-4-propylsulfonylbutyl)cyclopropanamine
CID 106729943
3-(chloromethyl)-N-(2-propylsulfonylethyl)pentan-3-amine
CID 106731053
1-chloro-2-methyl-N-(2-propylsulfonylethyl)butan-2-amine
CID 106731043
3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane
CID 66035858
N-ethyl-2,2-dimethyl-4-propylsulfonylbutan-1-amine
CID 106729808
3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane
CID 79446954

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(chloromethyl)-1-propylsulfonylhexane?
The IUPAC name of 3,3-bis(chloromethyl)-1-propylsulfonylhexane (CID 106734849) is 3,3-bis(chloromethyl)-1-propylsulfonylhexane.
What is the SMILES notation for 3,3-bis(chloromethyl)-1-propylsulfonylhexane?
The canonical SMILES for 3,3-bis(chloromethyl)-1-propylsulfonylhexane is CCCC(CCl)(CCl)CCS(=O)(=O)CCC.
What is the InChIKey of 3,3-bis(chloromethyl)-1-propylsulfonylhexane?
The InChIKey is ISNRUIUHNGBLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22Cl2O2S/c1-3-5-11(9-12,10-13)6-8-16(14,15)7-4-2/h3-10H2,1-2H3.
What are the key properties of 3,3-bis(chloromethyl)-1-propylsulfonylhexane?
3,3-bis(chloromethyl)-1-propylsulfonylhexane has a molecular weight of 289.27 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(chloromethyl)-1-propylsulfonylhexane is sourced from PubChem (CID 106734849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).