1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate

C16H19NO3S — CID 19426346

IUPAC1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate
SMILESCCc1ccc(C(C)OS(=O)(=O)c2ccc(C)cc2)nc1
InChIInChI=1S/C16H19NO3S/c1-4-14-7-10-16(17-11-14)13(3)20-21(18,19)15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3
InChIKeyMMDMFQXTKAYNNL-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.42
Rot. Bonds5

About 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate

1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate (PubChem CID 19426346) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate
PubChem CID19426346
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate
SMILESCCc1ccc(C(C)OS(=O)(=O)c2ccc(C)cc2)nc1
InChIInChI=1S/C16H19NO3S/c1-4-14-7-10-16(17-11-14)13(3)20-21(18,19)15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3
InChIKeyMMDMFQXTKAYNNL-UHFFFAOYSA-N
XLogP3.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.42
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

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
2,5-diethylpyridine;4-methylbenzenesulfonic acid
CID 19426348
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate (CID 19426346) is 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate is CCc1ccc(C(C)OS(=O)(=O)c2ccc(C)cc2)nc1.
What is the InChIKey of 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is MMDMFQXTKAYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-14-7-10-16(17-11-14)13(3)20-21(18,19)15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3.
What are the key properties of 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 305.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-pyridinyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19426346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).