2,5-bis(octylsulfonylmethyl)-1,4-dioxane

C22H44O6S2 — CID 13430412

IUPAC2,5-bis(octylsulfonylmethyl)-1,4-dioxane
SMILESCCCCCCCCS(=O)(=O)CC1COC(CS(=O)(=O)CCCCCCCC)CO1
InChIInChI=1S/C22H44O6S2/c1-3-5-7-9-11-13-15-29(23,24)19-21-17-28-22(18-27-21)20-30(25,26)16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyKPUDBQHPYHKHCV-UHFFFAOYSA-N
MW468.72 g/mol
LogP4.32
Rot. Bonds18

About 2,5-bis(octylsulfonylmethyl)-1,4-dioxane

2,5-bis(octylsulfonylmethyl)-1,4-dioxane (PubChem CID 13430412) has the molecular formula C22H44O6S2 and a molecular weight of 468.72 g/mol. Its IUPAC name is 2,5-bis(octylsulfonylmethyl)-1,4-dioxane.

Molecular Properties

Compound Name2,5-bis(octylsulfonylmethyl)-1,4-dioxane
PubChem CID13430412
Molecular FormulaC22H44O6S2
Molecular Weight468.72 g/mol
Exact Mass468.26
IUPAC Name2,5-bis(octylsulfonylmethyl)-1,4-dioxane
SMILESCCCCCCCCS(=O)(=O)CC1COC(CS(=O)(=O)CCCCCCCC)CO1
InChIInChI=1S/C22H44O6S2/c1-3-5-7-9-11-13-15-29(23,24)19-21-17-28-22(18-27-21)20-30(25,26)16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyKPUDBQHPYHKHCV-UHFFFAOYSA-N
XLogP4.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.72
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(octylsulfonylmethyl)-1,4-dioxane?
The IUPAC name of 2,5-bis(octylsulfonylmethyl)-1,4-dioxane (CID 13430412) is 2,5-bis(octylsulfonylmethyl)-1,4-dioxane.
What is the SMILES notation for 2,5-bis(octylsulfonylmethyl)-1,4-dioxane?
The canonical SMILES for 2,5-bis(octylsulfonylmethyl)-1,4-dioxane is CCCCCCCCS(=O)(=O)CC1COC(CS(=O)(=O)CCCCCCCC)CO1.
What is the InChIKey of 2,5-bis(octylsulfonylmethyl)-1,4-dioxane?
The InChIKey is KPUDBQHPYHKHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6S2/c1-3-5-7-9-11-13-15-29(23,24)19-21-17-28-22(18-27-21)20-30(25,26)16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 2,5-bis(octylsulfonylmethyl)-1,4-dioxane?
2,5-bis(octylsulfonylmethyl)-1,4-dioxane has a molecular weight of 468.72 g/mol, XLogP of 4.32, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(octylsulfonylmethyl)-1,4-dioxane is sourced from PubChem (CID 13430412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).