4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane

C10H21ClO2S — CID 83138290

IUPAC4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane
SMILESCC(C)(C)C(CCl)CCCS(C)(=O)=O
InChIInChI=1S/C10H21ClO2S/c1-10(2,3)9(8-11)6-5-7-14(4,12)13/h9H,5-8H2,1-4H3
InChIKeyLSRKBKSMVXTZRI-UHFFFAOYSA-N
MW240.80 g/mol
LogP2.71
Rot. Bonds5

About 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane

4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane (PubChem CID 83138290) has the molecular formula C10H21ClO2S and a molecular weight of 240.80 g/mol. Its IUPAC name is 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane.

Molecular Properties

Compound Name4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane
PubChem CID83138290
Molecular FormulaC10H21ClO2S
Molecular Weight240.80 g/mol
Exact Mass240.10
IUPAC Name4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane
SMILESCC(C)(C)C(CCl)CCCS(C)(=O)=O
InChIInChI=1S/C10H21ClO2S/c1-10(2,3)9(8-11)6-5-7-14(4,12)13/h9H,5-8H2,1-4H3
InChIKeyLSRKBKSMVXTZRI-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 52.71
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 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane?
The IUPAC name of 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane (CID 83138290) is 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane.
What is the SMILES notation for 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane?
The canonical SMILES for 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane is CC(C)(C)C(CCl)CCCS(C)(=O)=O.
What is the InChIKey of 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane?
The InChIKey is LSRKBKSMVXTZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO2S/c1-10(2,3)9(8-11)6-5-7-14(4,12)13/h9H,5-8H2,1-4H3.
What are the key properties of 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane?
4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane has a molecular weight of 240.80 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane is sourced from PubChem (CID 83138290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).