phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C19H18FNO6S — CID 1117953

IUPACphenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C19H18FNO6S/c20-16-7-6-15(12-18(16)28(24,25)21-8-10-26-11-9-21)19(23)27-13-17(22)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyBRHNAVGHSSUZHQ-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.89
Rot. Bonds6

About phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1117953) has the molecular formula C19H18FNO6S and a molecular weight of 407.42 g/mol. Its IUPAC name is phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namephenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1117953
Molecular FormulaC19H18FNO6S
Molecular Weight407.42 g/mol
Exact Mass407.08
IUPAC Namephenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C19H18FNO6S/c20-16-7-6-15(12-18(16)28(24,25)21-8-10-26-11-9-21)19(23)27-13-17(22)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyBRHNAVGHSSUZHQ-UHFFFAOYSA-N
XLogP1.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 1117953) is phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1.
What is the InChIKey of phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BRHNAVGHSSUZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO6S/c20-16-7-6-15(12-18(16)28(24,25)21-8-10-26-11-9-21)19(23)27-13-17(22)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 407.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1117953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).