(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C17H15BrClNO5S — CID 1079076

IUPAC(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H15BrClNO5S/c18-15-6-1-12(17(21)25-14-4-2-13(19)3-5-14)11-16(15)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2
InChIKeyYTAFUELDATXVCW-UHFFFAOYSA-N
MW460.73 g/mol
LogP3.34
Rot. Bonds4

About (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate

(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1079076) has the molecular formula C17H15BrClNO5S and a molecular weight of 460.73 g/mol. Its IUPAC name is (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1079076
Molecular FormulaC17H15BrClNO5S
Molecular Weight460.73 g/mol
Exact Mass458.95
IUPAC Name(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H15BrClNO5S/c18-15-6-1-12(17(21)25-14-4-2-13(19)3-5-14)11-16(15)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2
InChIKeyYTAFUELDATXVCW-UHFFFAOYSA-N
XLogP3.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.73
LogP ≤ 53.34
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

(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3652953
1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55642988
[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16551651
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 574006

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 1079076) is (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccc(Cl)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YTAFUELDATXVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO5S/c18-15-6-1-12(17(21)25-14-4-2-13(19)3-5-14)11-16(15)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2.
What are the key properties of (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 460.73 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1079076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).