[cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

C20H31O4S2+ — CID 91558095

IUPAC[cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(C)(C2CCCCC2)C2CCCCC2=O)cc1
InChIInChI=1S/C20H30O4S2/c1-16-12-14-18(15-13-16)26(22,23)24-25(2,17-8-4-3-5-9-17)20-11-7-6-10-19(20)21/h12-15,17,20H,3-11H2,1-2H3/p+1
InChIKeyIPFMRWGGVTXQAN-UHFFFAOYSA-O
MW399.60 g/mol
LogP4.97
Rot. Bonds5

About [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

[cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 91558095) has the molecular formula C20H31O4S2+ and a molecular weight of 399.60 g/mol. Its IUPAC name is [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
PubChem CID91558095
Molecular FormulaC20H31O4S2+
Molecular Weight399.60 g/mol
Exact Mass399.17
IUPAC Name[cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(C)(C2CCCCC2)C2CCCCC2=O)cc1
InChIInChI=1S/C20H30O4S2/c1-16-12-14-18(15-13-16)26(22,23)24-25(2,17-8-4-3-5-9-17)20-11-7-6-10-19(20)21/h12-15,17,20H,3-11H2,1-2H3/p+1
InChIKeyIPFMRWGGVTXQAN-UHFFFAOYSA-O
XLogP4.97
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.97
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

2-methylsulfonylcycloheptan-1-one
CID 13128906
4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one
CID 173079675
[tert-butyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 90719905
(NZ)-N-[(2S)-2-(4-methylphenyl)sulfonylcyclooctylidene]hydroxylamine
CID 40572407
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
2-oxocycloheptane-1-sulfonamide
CID 13398983
(2R)-2-(4-methylphenyl)cyclohexan-1-one
CID 11030573
2-(4-methylphenoxy)cyclohexan-1-one
CID 10965621
4-methyl-N-[(6S,11S)-5-oxospiro[5.5]undecan-11-yl]benzenesulfonamide
CID 15529692
(1S)-2-oxocyclohexane-1-sulfonamide
CID 93494017
2-[2-(4-methylphenyl)sulfonylethyl]cyclopentan-1-one
CID 79576948
1-[(R)-cyclohexyl(isocyano)methyl]sulfonyl-4-methylbenzene
CID 98042614

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 91558095) is [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is Cc1ccc(S(=O)(=O)[OH+]S(C)(C2CCCCC2)C2CCCCC2=O)cc1.
What is the InChIKey of [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is IPFMRWGGVTXQAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30O4S2/c1-16-12-14-18(15-13-16)26(22,23)24-25(2,17-8-4-3-5-9-17)20-11-7-6-10-19(20)21/h12-15,17,20H,3-11H2,1-2H3/p+1.
What are the key properties of [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 399.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-methyl-(2-oxocyclohexyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 91558095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).