[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate

C21H20FNO4S — CID 171074799

IUPAC[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(COCc2ccccc2)c2ccc(F)cn2)cc1
InChIInChI=1S/C21H20FNO4S/c1-16-7-10-19(11-8-16)28(24,25)27-21(20-12-9-18(22)13-23-20)15-26-14-17-5-3-2-4-6-17/h2-13,21H,14-15H2,1H3
InChIKeyWLKUYRDMLNMKNS-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.19
Rot. Bonds8

About [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate

[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate (PubChem CID 171074799) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate
PubChem CID171074799
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(COCc2ccccc2)c2ccc(F)cn2)cc1
InChIInChI=1S/C21H20FNO4S/c1-16-7-10-19(11-8-16)28(24,25)27-21(20-12-9-18(22)13-23-20)15-26-14-17-5-3-2-4-6-17/h2-13,21H,14-15H2,1H3
InChIKeyWLKUYRDMLNMKNS-UHFFFAOYSA-N
XLogP4.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate (CID 171074799) is [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(COCc2ccccc2)c2ccc(F)cn2)cc1.
What is the InChIKey of [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The InChIKey is WLKUYRDMLNMKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-16-7-10-19(11-8-16)28(24,25)27-21(20-12-9-18(22)13-23-20)15-26-14-17-5-3-2-4-6-17/h2-13,21H,14-15H2,1H3.
What are the key properties of [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate has a molecular weight of 401.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171074799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).