1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane

C12H26O5S2 — CID 5302369

IUPAC1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane
SMILESCCCCS(=O)(=O)CCOCCS(=O)(=O)CCCC
InChIInChI=1S/C12H26O5S2/c1-3-5-9-18(13,14)11-7-17-8-12-19(15,16)10-6-4-2/h3-12H2,1-2H3
InChIKeyBFDZQFKIWDFJSJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP1.43
Rot. Bonds12

About 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane

1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane (PubChem CID 5302369) has the molecular formula C12H26O5S2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane.

Molecular Properties

Compound Name1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane
PubChem CID5302369
Molecular FormulaC12H26O5S2
Molecular Weight314.47 g/mol
Exact Mass314.12
IUPAC Name1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane
SMILESCCCCS(=O)(=O)CCOCCS(=O)(=O)CCCC
InChIInChI=1S/C12H26O5S2/c1-3-5-9-18(13,14)11-7-17-8-12-19(15,16)10-6-4-2/h3-12H2,1-2H3
InChIKeyBFDZQFKIWDFJSJ-UHFFFAOYSA-N
XLogP1.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate
CID 90674486
Ethyl 2-butylsulfonylacetate
CID 12463460
Methoxypropyl sulfone
CID 87183022
Butoxysulfolane
CID 129785244
3-[2-(3-Methylsulfonyloxypropylsulfanyl)ethylsulfanyl]propyl methanesulfonate
CID 373736
1-(Methylsulfonyl)-2-[2-(methylsulfonyl)ethoxy]ethane
CID 234806
3-[1-(1-Prop-2-ynylsulfonylethoxy)ethylsulfonyl]prop-1-yne
CID 87507401
1,4-Dioxa-7,10lambda6,13-trithiacyclopentadecane 10,10-dioxide
CID 11012039
2,5-Bis(butylsulfonylmethyl)-1,4-dioxane
CID 13087304
Ethanol, 2,2'-(1,3-propanediylbis(sulfonyl))bis-, diacetate
CID 148409
Ethanol, 2,2'-(1,4-butanediylbis(sulfonyl))bis-, diacetate
CID 148410
1-Ethoxy-2-[2-(2-ethoxyethylsulfonyl)ethylsulfonyl]ethane
CID 310813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane?
The IUPAC name of 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane (CID 5302369) is 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane.
What is the SMILES notation for 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane?
The canonical SMILES for 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane is CCCCS(=O)(=O)CCOCCS(=O)(=O)CCCC.
What is the InChIKey of 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane?
The InChIKey is BFDZQFKIWDFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5S2/c1-3-5-9-18(13,14)11-7-17-8-12-19(15,16)10-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane?
1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane has a molecular weight of 314.47 g/mol, XLogP of 1.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butylsulfonylethoxy)ethylsulfonyl]butane is sourced from PubChem (CID 5302369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).