[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate

C16H18O4S — CID 87298184

IUPAC[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOC(C)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H18O4S/c1-12-7-9-16(10-8-12)21(17,18)20-15-6-4-5-14(11-15)13(2)19-3/h4-11,13H,1-3H3
InChIKeyDYOGOPKIBYLZGB-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.47
Rot. Bonds5

About [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate

[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 87298184) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID87298184
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOC(C)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H18O4S/c1-12-7-9-16(10-8-12)21(17,18)20-15-6-4-5-14(11-15)13(2)19-3/h4-11,13H,1-3H3
InChIKeyDYOGOPKIBYLZGB-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.47
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

[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 23034261
[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87297713
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 102213443
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881

Frequently Asked Questions

What is the IUPAC name of [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate (CID 87298184) is [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate is COC(C)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is DYOGOPKIBYLZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-12-7-9-16(10-8-12)21(17,18)20-15-6-4-5-14(11-15)13(2)19-3/h4-11,13H,1-3H3.
What are the key properties of [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate?
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 306.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87298184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).