2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

C19H20FNO5S — CID 4796313

IUPAC2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H20FNO5S/c20-16-5-7-17(8-6-16)25-13-14-26-19(22)15-3-9-18(10-4-15)27(23,24)21-11-1-2-12-21/h3-10H,1-2,11-14H2
InChIKeyBIGWEVDPTOZVFD-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.85
Rot. Bonds7

About 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4796313) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4796313
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H20FNO5S/c20-16-5-7-17(8-6-16)25-13-14-26-19(22)15-3-9-18(10-4-15)27(23,24)21-11-1-2-12-21/h3-10H,1-2,11-14H2
InChIKeyBIGWEVDPTOZVFD-UHFFFAOYSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 4796313) is 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCCOc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is BIGWEVDPTOZVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c20-16-5-7-17(8-6-16)25-13-14-26-19(22)15-3-9-18(10-4-15)27(23,24)21-11-1-2-12-21/h3-10H,1-2,11-14H2.
What are the key properties of 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4796313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).