(4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

C19H19BrFNO6S — CID 24982034

IUPAC(4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H19BrFNO6S/c1-26-17-4-2-13(10-18(17)29(24,25)22-6-8-27-9-7-22)11-19(23)28-16-5-3-14(20)12-15(16)21/h2-5,10,12H,6-9,11H2,1H3
InChIKeyRNUSMSARONIBCU-UHFFFAOYSA-N
MW488.33 g/mol
LogP2.77
Rot. Bonds6

About (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

(4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (PubChem CID 24982034) has the molecular formula C19H19BrFNO6S and a molecular weight of 488.33 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
PubChem CID24982034
Molecular FormulaC19H19BrFNO6S
Molecular Weight488.33 g/mol
Exact Mass487.01
IUPAC Name(4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H19BrFNO6S/c1-26-17-4-2-13(10-18(17)29(24,25)22-6-8-27-9-7-22)11-19(23)28-16-5-3-14(20)12-15(16)21/h2-5,10,12H,6-9,11H2,1H3
InChIKeyRNUSMSARONIBCU-UHFFFAOYSA-N
XLogP2.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-Bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1124172
(3-Fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2684559
(4-Bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24819894
3-(Morpholine-4-sulfonyl)-benzoic acid 4-bromo-phenyl ester
CID 1116102
(4-Ethylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 2524276
(4-Propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24978908
(4-Propan-2-ylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24979233
(3,4-Difluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24979662
(4-Tert-butylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24980688
(2-Methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24686902
(2-Bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24979632
(2-Bromo-4-methylphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 24980235

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (CID 24982034) is (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The InChIKey is RNUSMSARONIBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO6S/c1-26-17-4-2-13(10-18(17)29(24,25)22-6-8-27-9-7-22)11-19(23)28-16-5-3-14(20)12-15(16)21/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
(4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate has a molecular weight of 488.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is sourced from PubChem (CID 24982034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).