[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

C18H31O4S2+ — CID 90703232

IUPAC[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCCCCS(CCCC)(CC(C)=O)[OH+]S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O4S2/c1-5-7-13-23(14-8-6-2,15-17(4)19)22-24(20,21)18-11-9-16(3)10-12-18/h9-12H,5-8,13-15H2,1-4H3/p+1
InChIKeyNSRYCPHIXFHTHE-UHFFFAOYSA-O
MW375.58 g/mol
LogP4.69
Rot. Bonds11

About [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 90703232) has the molecular formula C18H31O4S2+ and a molecular weight of 375.58 g/mol. Its IUPAC name is [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
PubChem CID90703232
Molecular FormulaC18H31O4S2+
Molecular Weight375.58 g/mol
Exact Mass375.17
IUPAC Name[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCCCCS(CCCC)(CC(C)=O)[OH+]S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O4S2/c1-5-7-13-23(14-8-6-2,15-17(4)19)22-24(20,21)18-11-9-16(3)10-12-18/h9-12H,5-8,13-15H2,1-4H3/p+1
InChIKeyNSRYCPHIXFHTHE-UHFFFAOYSA-O
XLogP4.69
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 54.69
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-[diethyl(2-oxopropyl)-λ4-sulfanyl]oxidanium
CID 91802757
N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide
CID 146673615
[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 90769038
(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium
CID 57058311
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
1-(4-methylphenyl)-2-pentylsulfonylethanone
CID 107764438
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
3-(N-butylsulfonyl-4-methylanilino)propanoic acid
CID 60827496

Frequently Asked Questions

What is the IUPAC name of [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 90703232) is [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is CCCCS(CCCC)(CC(C)=O)[OH+]S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is NSRYCPHIXFHTHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H30O4S2/c1-5-7-13-23(14-8-6-2,15-17(4)19)22-24(20,21)18-11-9-16(3)10-12-18/h9-12H,5-8,13-15H2,1-4H3/p+1.
What are the key properties of [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 375.58 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 90703232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).