4,4-bis(chloromethyl)-1-ethylsulfonylheptane

C11H22Cl2O2S — CID 79447311

IUPAC4,4-bis(chloromethyl)-1-ethylsulfonylheptane
SMILESCCCC(CCl)(CCl)CCCS(=O)(=O)CC
InChIInChI=1S/C11H22Cl2O2S/c1-3-6-11(9-12,10-13)7-5-8-16(14,15)4-2/h3-10H2,1-2H3
InChIKeyRJXYIDKIFWPBIT-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.47
Rot. Bonds9

About 4,4-bis(chloromethyl)-1-ethylsulfonylheptane

4,4-bis(chloromethyl)-1-ethylsulfonylheptane (PubChem CID 79447311) has the molecular formula C11H22Cl2O2S and a molecular weight of 289.27 g/mol. Its IUPAC name is 4,4-bis(chloromethyl)-1-ethylsulfonylheptane.

Molecular Properties

Compound Name4,4-bis(chloromethyl)-1-ethylsulfonylheptane
PubChem CID79447311
Molecular FormulaC11H22Cl2O2S
Molecular Weight289.27 g/mol
Exact Mass288.07
IUPAC Name4,4-bis(chloromethyl)-1-ethylsulfonylheptane
SMILESCCCC(CCl)(CCl)CCCS(=O)(=O)CC
InChIInChI=1S/C11H22Cl2O2S/c1-3-6-11(9-12,10-13)7-5-8-16(14,15)4-2/h3-10H2,1-2H3
InChIKeyRJXYIDKIFWPBIT-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

1-(2-Chloroethylsulfonyl)-4,4-dimethyltridecane
CID 151091134
3-(1-Chloro-2-ethylbutyl)thiolane 1,1-dioxide
CID 61632776
3-(1-Chloro-2,2-dimethylpropyl)thiolane 1,1-dioxide
CID 61632823
3-(1-Chloro-3-methylbutyl)thiolane 1,1-dioxide
CID 61633203
3-(1-Chloro-2-methylbutyl)thiolane 1,1-dioxide
CID 61633256
3-(1-Chlorobutyl)thiolane 1,1-dioxide
CID 61633305
3-(2-Chlorobutyl)thiolane 1,1-dioxide
CID 61733699
1-Chloro-2-(2-ethylsulfonylethyl)cyclopentane
CID 61734700
3-(2-Chloro-3-methylbutyl)thiolane 1,1-dioxide
CID 61735111
4-Chloro-5,5-dimethyl-1-methylsulfonylhexane
CID 61735320
3-(2-Chloro-3,3-dimethylbutyl)thiolane 1,1-dioxide
CID 61735321
4-Chloro-1-ethylsulfonyl-5,5-dimethylhexane
CID 61735322

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(chloromethyl)-1-ethylsulfonylheptane?
The IUPAC name of 4,4-bis(chloromethyl)-1-ethylsulfonylheptane (CID 79447311) is 4,4-bis(chloromethyl)-1-ethylsulfonylheptane.
What is the SMILES notation for 4,4-bis(chloromethyl)-1-ethylsulfonylheptane?
The canonical SMILES for 4,4-bis(chloromethyl)-1-ethylsulfonylheptane is CCCC(CCl)(CCl)CCCS(=O)(=O)CC.
What is the InChIKey of 4,4-bis(chloromethyl)-1-ethylsulfonylheptane?
The InChIKey is RJXYIDKIFWPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22Cl2O2S/c1-3-6-11(9-12,10-13)7-5-8-16(14,15)4-2/h3-10H2,1-2H3.
What are the key properties of 4,4-bis(chloromethyl)-1-ethylsulfonylheptane?
4,4-bis(chloromethyl)-1-ethylsulfonylheptane 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 4,4-bis(chloromethyl)-1-ethylsulfonylheptane is sourced from PubChem (CID 79447311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).