1-(chloromethylsulfonyl)octane

C9H19ClO2S — CID 4612846

IUPAC1-(chloromethylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CCl
InChIInChI=1S/C9H19ClO2S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h2-9H2,1H3
InChIKeyCMEUFCACHYJLKG-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.96
Rot. Bonds8

About 1-(chloromethylsulfonyl)octane

1-(chloromethylsulfonyl)octane (PubChem CID 4612846) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)octane.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)octane
PubChem CID4612846
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name1-(chloromethylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CCl
InChIInChI=1S/C9H19ClO2S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h2-9H2,1H3
InChIKeyCMEUFCACHYJLKG-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.96
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)octane 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)pentane
CID 87296417
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
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
pentacosane-1-sulfonamide
CID 149252389
heptane-1-sulfonyl chloride
CID 10878141

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)octane?
The IUPAC name of 1-(chloromethylsulfonyl)octane (CID 4612846) is 1-(chloromethylsulfonyl)octane.
What is the SMILES notation for 1-(chloromethylsulfonyl)octane?
The canonical SMILES for 1-(chloromethylsulfonyl)octane is CCCCCCCCS(=O)(=O)CCl.
What is the InChIKey of 1-(chloromethylsulfonyl)octane?
The InChIKey is CMEUFCACHYJLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h2-9H2,1H3.
What are the key properties of 1-(chloromethylsulfonyl)octane?
1-(chloromethylsulfonyl)octane has a molecular weight of 226.77 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)octane is sourced from PubChem (CID 4612846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).