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

C14H28O6S2 — CID 13087304

IUPAC2,5-bis(butylsulfonylmethyl)-1,4-dioxane
SMILESCCCCS(=O)(=O)CC1COC(CS(=O)(=O)CCCC)CO1
InChIInChI=1S/C14H28O6S2/c1-3-5-7-21(15,16)11-13-9-20-14(10-19-13)12-22(17,18)8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMTPCMJANNXZTIX-UHFFFAOYSA-N
MW356.51 g/mol
LogP1.20
Rot. Bonds10

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

2,5-bis(butylsulfonylmethyl)-1,4-dioxane (PubChem CID 13087304) has the molecular formula C14H28O6S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2,5-bis(butylsulfonylmethyl)-1,4-dioxane.

Molecular Properties

Compound Name2,5-bis(butylsulfonylmethyl)-1,4-dioxane
PubChem CID13087304
Molecular FormulaC14H28O6S2
Molecular Weight356.51 g/mol
Exact Mass356.13
IUPAC Name2,5-bis(butylsulfonylmethyl)-1,4-dioxane
SMILESCCCCS(=O)(=O)CC1COC(CS(=O)(=O)CCCC)CO1
InChIInChI=1S/C14H28O6S2/c1-3-5-7-21(15,16)11-13-9-20-14(10-19-13)12-22(17,18)8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMTPCMJANNXZTIX-UHFFFAOYSA-N
XLogP1.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(butylsulfonylmethyl)-1,4-dioxane?
The IUPAC name of 2,5-bis(butylsulfonylmethyl)-1,4-dioxane (CID 13087304) is 2,5-bis(butylsulfonylmethyl)-1,4-dioxane.
What is the SMILES notation for 2,5-bis(butylsulfonylmethyl)-1,4-dioxane?
The canonical SMILES for 2,5-bis(butylsulfonylmethyl)-1,4-dioxane is CCCCS(=O)(=O)CC1COC(CS(=O)(=O)CCCC)CO1.
What is the InChIKey of 2,5-bis(butylsulfonylmethyl)-1,4-dioxane?
The InChIKey is MTPCMJANNXZTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6S2/c1-3-5-7-21(15,16)11-13-9-20-14(10-19-13)12-22(17,18)8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2,5-bis(butylsulfonylmethyl)-1,4-dioxane?
2,5-bis(butylsulfonylmethyl)-1,4-dioxane has a molecular weight of 356.51 g/mol, XLogP of 1.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(butylsulfonylmethyl)-1,4-dioxane is sourced from PubChem (CID 13087304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).