[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate

C21H28O4S — CID 87378112

IUPAC[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)C(CC)c1cccc(OC)c1
InChIInChI=1S/C21H28O4S/c1-5-17(21(6-2)18-8-7-9-19(14-18)24-4)15-25-26(22,23)20-12-10-16(3)11-13-20/h7-14,17,21H,5-6,15H2,1-4H3
InChIKeyFXRJFFLXQUEEGO-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.93
Rot. Bonds9

About [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate

[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate (PubChem CID 87378112) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate
PubChem CID87378112
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)C(CC)c1cccc(OC)c1
InChIInChI=1S/C21H28O4S/c1-5-17(21(6-2)18-8-7-9-19(14-18)24-4)15-25-26(22,23)20-12-10-16(3)11-13-20/h7-14,17,21H,5-6,15H2,1-4H3
InChIKeyFXRJFFLXQUEEGO-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
2-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 16642237
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(3-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-methylidyneazanium
CID 170922892
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408498
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101238588

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate (CID 87378112) is [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccc(C)cc1)C(CC)c1cccc(OC)c1.
What is the InChIKey of [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate?
The InChIKey is FXRJFFLXQUEEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-5-17(21(6-2)18-8-7-9-19(14-18)24-4)15-25-26(22,23)20-12-10-16(3)11-13-20/h7-14,17,21H,5-6,15H2,1-4H3.
What are the key properties of [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate?
[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate has a molecular weight of 376.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87378112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).