[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate

C22H29NO5S3 — CID 142383289

IUPAC[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N=S(C)C2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H29NO5S3/c1-17-4-12-21(13-5-17)30(24,25)23-29(3)20-10-8-19(9-11-20)16-28-31(26,27)22-14-6-18(2)7-15-22/h4-7,12-15,19-20H,8-11,16H2,1-3H3
InChIKeyVUTWRDQHCYISIN-UHFFFAOYSA-N
MW483.68 g/mol
LogP4.39
Rot. Bonds7

About [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 142383289) has the molecular formula C22H29NO5S3 and a molecular weight of 483.68 g/mol. Its IUPAC name is [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID142383289
Molecular FormulaC22H29NO5S3
Molecular Weight483.68 g/mol
Exact Mass483.12
IUPAC Name[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N=S(C)C2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H29NO5S3/c1-17-4-12-21(13-5-17)30(24,25)23-29(3)20-10-8-19(9-11-20)16-28-31(26,27)22-14-6-18(2)7-15-22/h4-7,12-15,19-20H,8-11,16H2,1-3H3
InChIKeyVUTWRDQHCYISIN-UHFFFAOYSA-N
XLogP4.39
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 143429984
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918

Frequently Asked Questions

What is the IUPAC name of [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 142383289) is [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)N=S(C)C2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is VUTWRDQHCYISIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S3/c1-17-4-12-21(13-5-17)30(24,25)23-29(3)20-10-8-19(9-11-20)16-28-31(26,27)22-14-6-18(2)7-15-22/h4-7,12-15,19-20H,8-11,16H2,1-3H3.
What are the key properties of [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 483.68 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 142383289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).