[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

C20H33O4S2+ — CID 90719905

IUPAC[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(C)(CC(=O)C2CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C20H32O4S2/c1-16-11-13-18(14-12-16)26(22,23)24-25(5,20(2,3)4)15-19(21)17-9-7-6-8-10-17/h11-14,17H,6-10,15H2,1-5H3/p+1
InChIKeyNYFPLNLGLKNZNX-UHFFFAOYSA-O
MW401.61 g/mol
LogP5.07
Rot. Bonds6

About [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 90719905) has the molecular formula C20H33O4S2+ and a molecular weight of 401.61 g/mol. Its IUPAC name is [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
PubChem CID90719905
Molecular FormulaC20H33O4S2+
Molecular Weight401.61 g/mol
Exact Mass401.18
IUPAC Name[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(C)(CC(=O)C2CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C20H32O4S2/c1-16-11-13-18(14-12-16)26(22,23)24-25(5,20(2,3)4)15-19(21)17-9-7-6-8-10-17/h11-14,17H,6-10,15H2,1-5H3/p+1
InChIKeyNYFPLNLGLKNZNX-UHFFFAOYSA-O
XLogP5.07
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.61
LogP ≤ 55.07
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

3-amino-1-cyclohexyl-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 152662603
1-cycloheptyl-2-(4-methylphenyl)ethanone
CID 62589073
1-cyclooctyl-2-(4-methylphenyl)ethanone
CID 65018872
2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
CID 142756885
[cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 91558095
N-(4-methylphenyl)sulfonyl-N-phenylcyclohexanecarboxamide
CID 19210513
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
[(3,3-dimethyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 90769038
(NZ)-N-[(2S)-2-(4-methylphenyl)sulfonylcyclooctylidene]hydroxylamine
CID 40572407
ethyl (2S)-5-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 102210057
1-cyclobutyl-2-(4-methylphenyl)ethanone
CID 61080102
2-[cycloheptyl-(4-methylphenyl)sulfonylamino]acetate
CID 2095447

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 90719905) is [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is Cc1ccc(S(=O)(=O)[OH+]S(C)(CC(=O)C2CCCCC2)C(C)(C)C)cc1.
What is the InChIKey of [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is NYFPLNLGLKNZNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32O4S2/c1-16-11-13-18(14-12-16)26(22,23)24-25(5,20(2,3)4)15-19(21)17-9-7-6-8-10-17/h11-14,17H,6-10,15H2,1-5H3/p+1.
What are the key properties of [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 401.61 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 90719905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).