1-(6-chlorohexylsulfonyl)-3-methylcyclohexane

C13H25ClO2S — CID 62723136

IUPAC1-(6-chlorohexylsulfonyl)-3-methylcyclohexane
SMILESCC1CCCC(S(=O)(=O)CCCCCCCl)C1
InChIInChI=1S/C13H25ClO2S/c1-12-7-6-8-13(11-12)17(15,16)10-5-3-2-4-9-14/h12-13H,2-11H2,1H3
InChIKeyVCEFUNKCUORWHI-UHFFFAOYSA-N
MW280.86 g/mol
LogP3.78
Rot. Bonds7

About 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane

1-(6-chlorohexylsulfonyl)-3-methylcyclohexane (PubChem CID 62723136) has the molecular formula C13H25ClO2S and a molecular weight of 280.86 g/mol. Its IUPAC name is 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane.

Molecular Properties

Compound Name1-(6-chlorohexylsulfonyl)-3-methylcyclohexane
PubChem CID62723136
Molecular FormulaC13H25ClO2S
Molecular Weight280.86 g/mol
Exact Mass280.13
IUPAC Name1-(6-chlorohexylsulfonyl)-3-methylcyclohexane
SMILESCC1CCCC(S(=O)(=O)CCCCCCCl)C1
InChIInChI=1S/C13H25ClO2S/c1-12-7-6-8-13(11-12)17(15,16)10-5-3-2-4-9-14/h12-13H,2-11H2,1H3
InChIKeyVCEFUNKCUORWHI-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 53.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane?
The IUPAC name of 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane (CID 62723136) is 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane.
What is the SMILES notation for 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane?
The canonical SMILES for 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane is CC1CCCC(S(=O)(=O)CCCCCCCl)C1.
What is the InChIKey of 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane?
The InChIKey is VCEFUNKCUORWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO2S/c1-12-7-6-8-13(11-12)17(15,16)10-5-3-2-4-9-14/h12-13H,2-11H2,1H3.
What are the key properties of 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane?
1-(6-chlorohexylsulfonyl)-3-methylcyclohexane has a molecular weight of 280.86 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexylsulfonyl)-3-methylcyclohexane is sourced from PubChem (CID 62723136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).