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

C8H16Cl2O2S — CID 79447234

IUPAC3,3-bis(chloromethyl)-1-methylsulfonylpentane
SMILESCCC(CCl)(CCl)CCS(C)(=O)=O
InChIInChI=1S/C8H16Cl2O2S/c1-3-8(6-9,7-10)4-5-13(2,11)12/h3-7H2,1-2H3
InChIKeyUABPGKSGPBMGMZ-UHFFFAOYSA-N
MW247.19 g/mol
LogP2.30
Rot. Bonds6

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

3,3-bis(chloromethyl)-1-methylsulfonylpentane (PubChem CID 79447234) has the molecular formula C8H16Cl2O2S and a molecular weight of 247.19 g/mol. Its IUPAC name is 3,3-bis(chloromethyl)-1-methylsulfonylpentane.

Molecular Properties

Compound Name3,3-bis(chloromethyl)-1-methylsulfonylpentane
PubChem CID79447234
Molecular FormulaC8H16Cl2O2S
Molecular Weight247.19 g/mol
Exact Mass246.02
IUPAC Name3,3-bis(chloromethyl)-1-methylsulfonylpentane
SMILESCCC(CCl)(CCl)CCS(C)(=O)=O
InChIInChI=1S/C8H16Cl2O2S/c1-3-8(6-9,7-10)4-5-13(2,11)12/h3-7H2,1-2H3
InChIKeyUABPGKSGPBMGMZ-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 52.30
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 3,3-bis(chloromethyl)-1-methylsulfonylpentane?
The IUPAC name of 3,3-bis(chloromethyl)-1-methylsulfonylpentane (CID 79447234) is 3,3-bis(chloromethyl)-1-methylsulfonylpentane.
What is the SMILES notation for 3,3-bis(chloromethyl)-1-methylsulfonylpentane?
The canonical SMILES for 3,3-bis(chloromethyl)-1-methylsulfonylpentane is CCC(CCl)(CCl)CCS(C)(=O)=O.
What is the InChIKey of 3,3-bis(chloromethyl)-1-methylsulfonylpentane?
The InChIKey is UABPGKSGPBMGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O2S/c1-3-8(6-9,7-10)4-5-13(2,11)12/h3-7H2,1-2H3.
What are the key properties of 3,3-bis(chloromethyl)-1-methylsulfonylpentane?
3,3-bis(chloromethyl)-1-methylsulfonylpentane has a molecular weight of 247.19 g/mol, XLogP of 2.30, 6 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-methylsulfonylpentane is sourced from PubChem (CID 79447234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).