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

C14H14FNO3S — CID 89394289

IUPAC1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2ccc(F)cn2)cc1
InChIInChI=1S/C14H14FNO3S/c1-10-3-6-13(7-4-10)20(17,18)19-11(2)14-8-5-12(15)9-16-14/h3-9,11H,1-2H3
InChIKeyVRSLNWNZLVDWJC-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.00
Rot. Bonds4

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

1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate (PubChem CID 89394289) has the molecular formula C14H14FNO3S and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate
PubChem CID89394289
Molecular FormulaC14H14FNO3S
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Name1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2ccc(F)cn2)cc1
InChIInChI=1S/C14H14FNO3S/c1-10-3-6-13(7-4-10)20(17,18)19-11(2)14-8-5-12(15)9-16-14/h3-9,11H,1-2H3
InChIKeyVRSLNWNZLVDWJC-UHFFFAOYSA-N
XLogP3.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate (CID 89394289) is 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)c2ccc(F)cn2)cc1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is VRSLNWNZLVDWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-10-3-6-13(7-4-10)20(17,18)19-11(2)14-8-5-12(15)9-16-14/h3-9,11H,1-2H3.
What are the key properties of 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate?
1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 295.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89394289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).