butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium

C11H25O4S2+ — CID 91802757

IUPACbutylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium
SMILESCCCCS(=O)(=O)[OH+]S(CC)(CC)CC(C)=O
InChIInChI=1S/C11H24O4S2/c1-5-8-9-17(13,14)15-16(6-2,7-3)10-11(4)12/h5-10H2,1-4H3/p+1
InChIKeyRUQNHFWJTWUERI-UHFFFAOYSA-O
MW285.45 g/mol
LogP2.56
Rot. Bonds9

About butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium

butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium (PubChem CID 91802757) has the molecular formula C11H25O4S2+ and a molecular weight of 285.45 g/mol. Its IUPAC name is butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Namebutylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium
PubChem CID91802757
Molecular FormulaC11H25O4S2+
Molecular Weight285.45 g/mol
Exact Mass285.12
IUPAC Namebutylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium
SMILESCCCCS(=O)(=O)[OH+]S(CC)(CC)CC(C)=O
InChIInChI=1S/C11H24O4S2/c1-5-8-9-17(13,14)15-16(6-2,7-3)10-11(4)12/h5-10H2,1-4H3/p+1
InChIKeyRUQNHFWJTWUERI-UHFFFAOYSA-O
XLogP2.56
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium
CID 91303572
[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 90703232
acetic acid;butane-1-sulfonic acid
CID 87107908
butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium
CID 90940779
1-ethylsulfonylsulfonylbutane
CID 141390802
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
1-butylsulfonylethanol
CID 57246479
4-[2-butylsulfonylethyl(methyl)amino]butan-2-one
CID 122644656
pentane;pentane-2,4-dione
CID 91463121
CID 172750944
CID 172750944
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255

Frequently Asked Questions

What is the IUPAC name of butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium?
The IUPAC name of butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium (CID 91802757) is butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium.
What is the SMILES notation for butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium?
The canonical SMILES for butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium is CCCCS(=O)(=O)[OH+]S(CC)(CC)CC(C)=O.
What is the InChIKey of butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium?
The InChIKey is RUQNHFWJTWUERI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H24O4S2/c1-5-8-9-17(13,14)15-16(6-2,7-3)10-11(4)12/h5-10H2,1-4H3/p+1.
What are the key properties of butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium?
butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium has a molecular weight of 285.45 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfonyl-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 91802757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).