methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate

C22H34O5S — CID 20670584

IUPACmethyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)(C)c1ccc(S(=O)(=O)OC2CCCCC2)cc1)C(=O)OC
InChIInChI=1S/C22H34O5S/c1-6-22(4,20(23)26-5)16-21(2,3)17-12-14-19(15-13-17)28(24,25)27-18-10-8-7-9-11-18/h12-15,18H,6-11,16H2,1-5H3
InChIKeyDCXHDBOYACJXFI-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.98
Rot. Bonds8

About methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate

methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate (PubChem CID 20670584) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate
PubChem CID20670584
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Namemethyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)(C)c1ccc(S(=O)(=O)OC2CCCCC2)cc1)C(=O)OC
InChIInChI=1S/C22H34O5S/c1-6-22(4,20(23)26-5)16-21(2,3)17-12-14-19(15-13-17)28(24,25)27-18-10-8-7-9-11-18/h12-15,18H,6-11,16H2,1-5H3
InChIKeyDCXHDBOYACJXFI-UHFFFAOYSA-N
XLogP4.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate
CID 20670583
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
cyclooctyl benzenesulfonate
CID 89439910
N-(cyclohexylmethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 6733441
cyclopropyl 4-(methylamino)benzenesulfonate
CID 174529833
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
CID 118119369

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate (CID 20670584) is methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate is CCC(C)(CC(C)(C)c1ccc(S(=O)(=O)OC2CCCCC2)cc1)C(=O)OC.
What is the InChIKey of methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate?
The InChIKey is DCXHDBOYACJXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5S/c1-6-22(4,20(23)26-5)16-21(2,3)17-12-14-19(15-13-17)28(24,25)27-18-10-8-7-9-11-18/h12-15,18H,6-11,16H2,1-5H3.
What are the key properties of methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate?
methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate has a molecular weight of 410.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 20670584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).