2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C19H19ClFNO6S — CID 16521349

IUPAC2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCOc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19ClFNO6S/c20-15-2-1-3-16(13-15)27-10-11-28-19(23)14-4-5-17(21)18(12-14)29(24,25)22-6-8-26-9-7-22/h1-5,12-13H,6-11H2
InChIKeyANTLDDZKINLMOW-UHFFFAOYSA-N
MW443.88 g/mol
LogP2.74
Rot. Bonds7

About 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521349) has the molecular formula C19H19ClFNO6S and a molecular weight of 443.88 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521349
Molecular FormulaC19H19ClFNO6S
Molecular Weight443.88 g/mol
Exact Mass443.06
IUPAC Name2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCOc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19ClFNO6S/c20-15-2-1-3-16(13-15)27-10-11-28-19(23)14-4-5-17(21)18(12-14)29(24,25)22-6-8-26-9-7-22/h1-5,12-13H,6-11H2
InChIKeyANTLDDZKINLMOW-UHFFFAOYSA-N
XLogP2.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 16521349) is 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCCOc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ANTLDDZKINLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO6S/c20-15-2-1-3-16(13-15)27-10-11-28-19(23)14-4-5-17(21)18(12-14)29(24,25)22-6-8-26-9-7-22/h1-5,12-13H,6-11H2.
What are the key properties of 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 443.88 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).