[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate

C21H26O6S2 — CID 118071883

IUPAC[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C)(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H26O6S2/c1-16-4-8-19(9-5-16)28(22,23)26-18-12-14-21(3,15-13-18)27-29(24,25)20-10-6-17(2)7-11-20/h4-11,18H,12-15H2,1-3H3
InChIKeyRBVCWGPJQXKLSH-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.12
Rot. Bonds6

About [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate

[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 118071883) has the molecular formula C21H26O6S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID118071883
Molecular FormulaC21H26O6S2
Molecular Weight438.57 g/mol
Exact Mass438.12
IUPAC Name[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C)(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H26O6S2/c1-16-4-8-19(9-5-16)28(22,23)26-18-12-14-21(3,15-13-18)27-29(24,25)20-10-6-17(2)7-11-20/h4-11,18H,12-15H2,1-3H3
InChIKeyRBVCWGPJQXKLSH-UHFFFAOYSA-N
XLogP4.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 175505300
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
CID 178016239
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
CID 21392681
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
cyclopropyl 4-(methylamino)benzenesulfonate
CID 174529833

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate (CID 118071883) is [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(C)(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is RBVCWGPJQXKLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6S2/c1-16-4-8-19(9-5-16)28(22,23)26-18-12-14-21(3,15-13-18)27-29(24,25)20-10-6-17(2)7-11-20/h4-11,18H,12-15H2,1-3H3.
What are the key properties of [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 438.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118071883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).