[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

CID 3127843
CID 3127843
CID 283394
CID 283394
CID 4098479
CID 4098479
CID 3333809
CID 3333809
CID 322751
CID 322751
CID 379026
CID 379026
CID 1121820
CID 1121820
CID 154715284
CID 154715284
CID 2820388
CID 2820388
CID 555498
CID 555498
CID 555540
CID 555540
CID 10331683
CID 10331683

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).