(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate

C17H16FNO5S — CID 8779251

IUPAC(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H16FNO5S/c18-14-2-1-3-15(12-14)24-17(20)13-4-6-16(7-5-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2
InChIKeyIBVFBNISAQKJLL-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.07
Rot. Bonds4

About (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate

(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 8779251) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
PubChem CID8779251
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H16FNO5S/c18-14-2-1-3-15(12-14)24-17(20)13-4-6-16(7-5-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2
InChIKeyIBVFBNISAQKJLL-UHFFFAOYSA-N
XLogP2.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8779230
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylsulfonylbenzoate
CID 18266738
[2-(3-fluorophenyl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 8666849
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(3-fluorophenoxy)acetamide
CID 42989229
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117
(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 7749830
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
CID 1381654
(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24983009

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate (CID 8779251) is (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate is O=C(Oc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IBVFBNISAQKJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c18-14-2-1-3-15(12-14)24-17(20)13-4-6-16(7-5-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2.
What are the key properties of (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate?
(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 365.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 8779251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).