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

C19H19ClFNO6S — CID 2640644

IUPAC2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19ClFNO6S/c20-15-3-1-2-4-17(15)27-11-12-28-19(23)14-5-6-16(21)18(13-14)29(24,25)22-7-9-26-10-8-22/h1-6,13H,7-12H2
InChIKeyPKNWCTIEBRCCNW-UHFFFAOYSA-N
MW443.88 g/mol
LogP2.74
Rot. Bonds7

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

2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2640644) has the molecular formula C19H19ClFNO6S and a molecular weight of 443.88 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2640644
Molecular FormulaC19H19ClFNO6S
Molecular Weight443.88 g/mol
Exact Mass443.06
IUPAC Name2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19ClFNO6S/c20-15-3-1-2-4-17(15)27-11-12-28-19(23)14-5-6-16(21)18(13-14)29(24,25)22-7-9-26-10-8-22/h1-6,13H,7-12H2
InChIKeyPKNWCTIEBRCCNW-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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Related Compounds

2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313620
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 24686344
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16578086
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2640644) is 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCCOc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PKNWCTIEBRCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO6S/c20-15-3-1-2-4-17(15)27-11-12-28-19(23)14-5-6-16(21)18(13-14)29(24,25)22-7-9-26-10-8-22/h1-6,13H,7-12H2.
What are the key properties of 2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
2-(2-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-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2640644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).