[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

C19H33O4S2+ — CID 90769038

IUPAC[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(CC(=O)C(C)(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H32O4S2/c1-14(2)24(15(3)4,13-18(20)19(6,7)8)23-25(21,22)17-11-9-16(5)10-12-17/h9-12,14-15H,13H2,1-8H3/p+1
InChIKeyXABOPGBWNDXSDS-UHFFFAOYSA-O
MW389.60 g/mol
LogP4.93
Rot. Bonds7

About [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 90769038) has the molecular formula C19H33O4S2+ and a molecular weight of 389.60 g/mol. Its IUPAC name is [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
PubChem CID90769038
Molecular FormulaC19H33O4S2+
Molecular Weight389.60 g/mol
Exact Mass389.18
IUPAC Name[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(CC(=O)C(C)(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H32O4S2/c1-14(2)24(15(3)4,13-18(20)19(6,7)8)23-25(21,22)17-11-9-16(5)10-12-17/h9-12,14-15H,13H2,1-8H3/p+1
InChIKeyXABOPGBWNDXSDS-UHFFFAOYSA-O
XLogP4.93
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.60
LogP ≤ 54.93
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

[dibutyl(2-oxopropyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 90703232
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 64643299
[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 90719905
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene
CID 13216118
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate
CID 12067465
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469

Frequently Asked Questions

What is the IUPAC name of [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 90769038) is [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is Cc1ccc(S(=O)(=O)[OH+]S(CC(=O)C(C)(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is XABOPGBWNDXSDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H32O4S2/c1-14(2)24(15(3)4,13-18(20)19(6,7)8)23-25(21,22)17-11-9-16(5)10-12-17/h9-12,14-15H,13H2,1-8H3/p+1.
What are the key properties of [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 389.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 90769038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).