methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate

C26H30O3S — CID 159081075

IUPACmethyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate
SMILESCCc1c(C)cc(-c2cc(C)c(Cc3ccccc3S(=O)(=O)OC)c(C)c2)cc1C
InChIInChI=1S/C26H30O3S/c1-7-24-17(2)12-22(13-18(24)3)23-14-19(4)25(20(5)15-23)16-21-10-8-9-11-26(21)30(27,28)29-6/h8-15H,7,16H2,1-6H3
InChIKeyJBFLXWJVJQANCE-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.08
Rot. Bonds6

About methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate

methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate (PubChem CID 159081075) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate
PubChem CID159081075
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Namemethyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate
SMILESCCc1c(C)cc(-c2cc(C)c(Cc3ccccc3S(=O)(=O)OC)c(C)c2)cc1C
InChIInChI=1S/C26H30O3S/c1-7-24-17(2)12-22(13-18(24)3)23-14-19(4)25(20(5)15-23)16-21-10-8-9-11-26(21)30(27,28)29-6/h8-15H,7,16H2,1-6H3
InChIKeyJBFLXWJVJQANCE-UHFFFAOYSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate 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

methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate
CID 156768430
phenyl 2,3-diethylbenzenesulfonate
CID 154521454
butan-2-yl 2-ethylbenzenesulfonate
CID 139720074
methyl 2-ethylnaphthalene-1-sulfonate
CID 20566166
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene
CID 87641988
1-ethyl-2-methylbenzene;sulfamide
CID 67800161
(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
methyl 2-methylnaphthalene-1-sulfonate
CID 59911748
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid
CID 175368387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate?
The IUPAC name of methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate (CID 159081075) is methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate.
What is the SMILES notation for methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate?
The canonical SMILES for methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate is CCc1c(C)cc(-c2cc(C)c(Cc3ccccc3S(=O)(=O)OC)c(C)c2)cc1C.
What is the InChIKey of methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate?
The InChIKey is JBFLXWJVJQANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3S/c1-7-24-17(2)12-22(13-18(24)3)23-14-19(4)25(20(5)15-23)16-21-10-8-9-11-26(21)30(27,28)29-6/h8-15H,7,16H2,1-6H3.
What are the key properties of methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate?
methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate has a molecular weight of 422.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-ethyl-3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]benzenesulfonate is sourced from PubChem (CID 159081075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).