2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate

C14H15NO4S — CID 144959689

IUPAC2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cccnc2)cc1
InChIInChI=1S/C14H15NO4S/c1-12-4-6-14(7-5-12)20(16,17)19-10-9-18-13-3-2-8-15-11-13/h2-8,11H,9-10H2,1H3
InChIKeyGKOJIFQENJSVBV-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.17
Rot. Bonds6

About 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate

2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate (PubChem CID 144959689) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
PubChem CID144959689
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cccnc2)cc1
InChIInChI=1S/C14H15NO4S/c1-12-4-6-14(7-5-12)20(16,17)19-10-9-18-13-3-2-8-15-11-13/h2-8,11H,9-10H2,1H3
InChIKeyGKOJIFQENJSVBV-UHFFFAOYSA-N
XLogP2.17
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 71465374
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
CID 170705288
3-[(4-methylphenyl)methoxy]pyridine
CID 58445986
2-phenoxyethyl 4-bromobenzenesulfonate
CID 139894259
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247
8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
CID 22675427

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate (CID 144959689) is 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2cccnc2)cc1.
What is the InChIKey of 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate?
The InChIKey is GKOJIFQENJSVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-12-4-6-14(7-5-12)20(16,17)19-10-9-18-13-3-2-8-15-11-13/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate?
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate has a molecular weight of 293.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 144959689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).