3-(chloromethyl)-1-methylsulfonylpentane

C7H15ClO2S — CID 66036128

IUPAC3-(chloromethyl)-1-methylsulfonylpentane
SMILESCCC(CCl)CCS(C)(=O)=O
InChIInChI=1S/C7H15ClO2S/c1-3-7(6-8)4-5-11(2,9)10/h7H,3-6H2,1-2H3
InChIKeyTXLZEDOAMPSKAQ-UHFFFAOYSA-N
MW198.71 g/mol
LogP1.69
Rot. Bonds5

About 3-(chloromethyl)-1-methylsulfonylpentane

3-(chloromethyl)-1-methylsulfonylpentane (PubChem CID 66036128) has the molecular formula C7H15ClO2S and a molecular weight of 198.71 g/mol. Its IUPAC name is 3-(chloromethyl)-1-methylsulfonylpentane.

Molecular Properties

Compound Name3-(chloromethyl)-1-methylsulfonylpentane
PubChem CID66036128
Molecular FormulaC7H15ClO2S
Molecular Weight198.71 g/mol
Exact Mass198.05
IUPAC Name3-(chloromethyl)-1-methylsulfonylpentane
SMILESCCC(CCl)CCS(C)(=O)=O
InChIInChI=1S/C7H15ClO2S/c1-3-7(6-8)4-5-11(2,9)10/h7H,3-6H2,1-2H3
InChIKeyTXLZEDOAMPSKAQ-UHFFFAOYSA-N
XLogP1.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.71
LogP ≤ 51.69
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-(chloromethyl)-1-methylsulfonylpentane?
The IUPAC name of 3-(chloromethyl)-1-methylsulfonylpentane (CID 66036128) is 3-(chloromethyl)-1-methylsulfonylpentane.
What is the SMILES notation for 3-(chloromethyl)-1-methylsulfonylpentane?
The canonical SMILES for 3-(chloromethyl)-1-methylsulfonylpentane is CCC(CCl)CCS(C)(=O)=O.
What is the InChIKey of 3-(chloromethyl)-1-methylsulfonylpentane?
The InChIKey is TXLZEDOAMPSKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO2S/c1-3-7(6-8)4-5-11(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-methylsulfonylpentane?
3-(chloromethyl)-1-methylsulfonylpentane has a molecular weight of 198.71 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-methylsulfonylpentane is sourced from PubChem (CID 66036128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).