[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate

C24H32O8S2 — CID 90408439

IUPAC[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCOC1(OC)CCC(COS(=O)(=O)c2ccc(C)cc2)(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H32O8S2/c1-19-5-9-21(10-6-19)33(25,26)31-17-23(13-15-24(29-3,30-4)16-14-23)18-32-34(27,28)22-11-7-20(2)8-12-22/h5-12H,13-18H2,1-4H3
InChIKeyXJEDEXCUUGSTCJ-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.96
Rot. Bonds10

About [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 90408439) has the molecular formula C24H32O8S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID90408439
Molecular FormulaC24H32O8S2
Molecular Weight512.65 g/mol
Exact Mass512.15
IUPAC Name[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCOC1(OC)CCC(COS(=O)(=O)c2ccc(C)cc2)(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H32O8S2/c1-19-5-9-21(10-6-19)33(25,26)31-17-23(13-15-24(29-3,30-4)16-14-23)18-32-34(27,28)22-11-7-20(2)8-12-22/h5-12H,13-18H2,1-4H3
InChIKeyXJEDEXCUUGSTCJ-UHFFFAOYSA-N
XLogP3.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 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

[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408498
methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
CID 138585000
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 161093958
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 90408439) is [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate is COC1(OC)CCC(COS(=O)(=O)c2ccc(C)cc2)(COS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is XJEDEXCUUGSTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8S2/c1-19-5-9-21(10-6-19)33(25,26)31-17-23(13-15-24(29-3,30-4)16-14-23)18-32-34(27,28)22-11-7-20(2)8-12-22/h5-12H,13-18H2,1-4H3.
What are the key properties of [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 512.65 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90408439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).