butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium

C17H37O4S2+ — CID 91303572

IUPACbutylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium
SMILESCCCCS(CCCC)(CC(=O)C(C)C)[OH+]S(=O)(=O)CCCC
InChIInChI=1S/C17H36O4S2/c1-6-9-12-22(13-10-7-2,15-17(18)16(4)5)21-23(19,20)14-11-8-3/h16H,6-15H2,1-5H3/p+1
InChIKeyBVRYAQZSQDOMBM-UHFFFAOYSA-O
MW369.61 g/mol
LogP4.75
Rot. Bonds14

About butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium

butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium (PubChem CID 91303572) has the molecular formula C17H37O4S2+ and a molecular weight of 369.61 g/mol. Its IUPAC name is butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Namebutylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium
PubChem CID91303572
Molecular FormulaC17H37O4S2+
Molecular Weight369.61 g/mol
Exact Mass369.21
IUPAC Namebutylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium
SMILESCCCCS(CCCC)(CC(=O)C(C)C)[OH+]S(=O)(=O)CCCC
InChIInChI=1S/C17H36O4S2/c1-6-9-12-22(13-10-7-2,15-17(18)16(4)5)21-23(19,20)14-11-8-3/h16H,6-15H2,1-5H3/p+1
InChIKeyBVRYAQZSQDOMBM-UHFFFAOYSA-O
XLogP4.75
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 54.75
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
1-butylsulfonylethanol
CID 57246479
2-methylheptan-3-one;hydrate
CID 176897102
2-methyl-5-propyloctan-3-one
CID 130340917
1-[(1R)-1-chloroethyl]sulfonylbutane
CID 94036808
2-methylhexadecan-3-one
CID 58030381
7-ethylsulfonyl-2-methylheptan-3-one
CID 65098289
butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium
CID 90940779
[(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91495640
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
6-fluoro-5-(fluoromethyl)-2-methylhexan-3-one
CID 158464298
2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336

Frequently Asked Questions

What is the IUPAC name of butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium?
The IUPAC name of butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium (CID 91303572) is butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium.
What is the SMILES notation for butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium?
The canonical SMILES for butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium is CCCCS(CCCC)(CC(=O)C(C)C)[OH+]S(=O)(=O)CCCC.
What is the InChIKey of butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium?
The InChIKey is BVRYAQZSQDOMBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H36O4S2/c1-6-9-12-22(13-10-7-2,15-17(18)16(4)5)21-23(19,20)14-11-8-3/h16H,6-15H2,1-5H3/p+1.
What are the key properties of butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium?
butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium has a molecular weight of 369.61 g/mol, XLogP of 4.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfonyl-[dibutyl-(3-methyl-2-oxobutyl)-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 91303572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).