1,4-bis(sulfonylmethyl)cyclohexane

C8H12O4S2 — CID 22013487

IUPAC1,4-bis(sulfonylmethyl)cyclohexane
SMILESO=S(=O)=CC1CCC(C=S(=O)=O)CC1
InChIInChI=1S/C8H12O4S2/c9-13(10)5-7-1-2-8(4-3-7)6-14(11)12/h5-8H,1-4H2
InChIKeyHXYJILBZFYRELG-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.16
Rot. Bonds2

About 1,4-bis(sulfonylmethyl)cyclohexane

1,4-bis(sulfonylmethyl)cyclohexane (PubChem CID 22013487) has the molecular formula C8H12O4S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,4-bis(sulfonylmethyl)cyclohexane.

Molecular Properties

Compound Name1,4-bis(sulfonylmethyl)cyclohexane
PubChem CID22013487
Molecular FormulaC8H12O4S2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Name1,4-bis(sulfonylmethyl)cyclohexane
SMILESO=S(=O)=CC1CCC(C=S(=O)=O)CC1
InChIInChI=1S/C8H12O4S2/c9-13(10)5-7-1-2-8(4-3-7)6-14(11)12/h5-8H,1-4H2
InChIKeyHXYJILBZFYRELG-UHFFFAOYSA-N
XLogP0.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,4-bis(sulfonylmethyl)cyclohexane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(sulfonylmethyl)cyclohexane?
The IUPAC name of 1,4-bis(sulfonylmethyl)cyclohexane (CID 22013487) is 1,4-bis(sulfonylmethyl)cyclohexane.
What is the SMILES notation for 1,4-bis(sulfonylmethyl)cyclohexane?
The canonical SMILES for 1,4-bis(sulfonylmethyl)cyclohexane is O=S(=O)=CC1CCC(C=S(=O)=O)CC1.
What is the InChIKey of 1,4-bis(sulfonylmethyl)cyclohexane?
The InChIKey is HXYJILBZFYRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S2/c9-13(10)5-7-1-2-8(4-3-7)6-14(11)12/h5-8H,1-4H2.
What are the key properties of 1,4-bis(sulfonylmethyl)cyclohexane?
1,4-bis(sulfonylmethyl)cyclohexane has a molecular weight of 236.31 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(sulfonylmethyl)cyclohexane is sourced from PubChem (CID 22013487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).