1-(chloromethylsulfonyl)pentane

C6H13ClO2S — CID 87296417

IUPAC1-(chloromethylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCl
InChIInChI=1S/C6H13ClO2S/c1-2-3-4-5-10(8,9)6-7/h2-6H2,1H3
InChIKeyGXCLKFBBAFTMJV-UHFFFAOYSA-N
MW184.69 g/mol
LogP1.79
Rot. Bonds5

About 1-(chloromethylsulfonyl)pentane

1-(chloromethylsulfonyl)pentane (PubChem CID 87296417) has the molecular formula C6H13ClO2S and a molecular weight of 184.69 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)pentane.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)pentane
PubChem CID87296417
Molecular FormulaC6H13ClO2S
Molecular Weight184.69 g/mol
Exact Mass184.03
IUPAC Name1-(chloromethylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)CCl
InChIInChI=1S/C6H13ClO2S/c1-2-3-4-5-10(8,9)6-7/h2-6H2,1H3
InChIKeyGXCLKFBBAFTMJV-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(chloromethylsulfonyl)pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(chloromethylsulfonyl)octane
CID 4612846
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
octylsulfonylmethanol
CID 71381698
1-(fluoromethylsulfonyl)octane
CID 177406773
pentacosane-1-sulfonamide
CID 149252389
heptane-1-sulfonyl chloride
CID 10878141
1-(4-bromobutylsulfonyl)octane
CID 12518319
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)pentane?
The IUPAC name of 1-(chloromethylsulfonyl)pentane (CID 87296417) is 1-(chloromethylsulfonyl)pentane.
What is the SMILES notation for 1-(chloromethylsulfonyl)pentane?
The canonical SMILES for 1-(chloromethylsulfonyl)pentane is CCCCCS(=O)(=O)CCl.
What is the InChIKey of 1-(chloromethylsulfonyl)pentane?
The InChIKey is GXCLKFBBAFTMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2S/c1-2-3-4-5-10(8,9)6-7/h2-6H2,1H3.
What are the key properties of 1-(chloromethylsulfonyl)pentane?
1-(chloromethylsulfonyl)pentane has a molecular weight of 184.69 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)pentane is sourced from PubChem (CID 87296417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).