[2-(chloromethyl)cyclohexyl]sulfonylbenzene

C13H17ClO2S — CID 67997252

IUPAC[2-(chloromethyl)cyclohexyl]sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C1CCCCC1CCl
InChIInChI=1S/C13H17ClO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2
InChIKeyXGHXKMVRHAXMFH-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.26
Rot. Bonds3

About [2-(chloromethyl)cyclohexyl]sulfonylbenzene

[2-(chloromethyl)cyclohexyl]sulfonylbenzene (PubChem CID 67997252) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is [2-(chloromethyl)cyclohexyl]sulfonylbenzene.

Molecular Properties

Compound Name[2-(chloromethyl)cyclohexyl]sulfonylbenzene
PubChem CID67997252
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name[2-(chloromethyl)cyclohexyl]sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C1CCCCC1CCl
InChIInChI=1S/C13H17ClO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2
InChIKeyXGHXKMVRHAXMFH-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.26
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 [2-(chloromethyl)cyclohexyl]sulfonylbenzene?
The IUPAC name of [2-(chloromethyl)cyclohexyl]sulfonylbenzene (CID 67997252) is [2-(chloromethyl)cyclohexyl]sulfonylbenzene.
What is the SMILES notation for [2-(chloromethyl)cyclohexyl]sulfonylbenzene?
The canonical SMILES for [2-(chloromethyl)cyclohexyl]sulfonylbenzene is O=S(=O)(c1ccccc1)C1CCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)cyclohexyl]sulfonylbenzene?
The InChIKey is XGHXKMVRHAXMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2.
What are the key properties of [2-(chloromethyl)cyclohexyl]sulfonylbenzene?
[2-(chloromethyl)cyclohexyl]sulfonylbenzene has a molecular weight of 272.80 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)cyclohexyl]sulfonylbenzene is sourced from PubChem (CID 67997252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).