methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate

C19H19NO7S — CID 7924246

IUPACmethyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C19H19NO7S/c1-25-18(21)14-4-2-6-16(12-14)27-19(22)15-5-3-7-17(13-15)28(23,24)20-8-10-26-11-9-20/h2-7,12-13H,8-11H2,1H3
InChIKeyRGNAFNOABLVDEB-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate

methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate (PubChem CID 7924246) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
PubChem CID7924246
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Namemethyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C19H19NO7S/c1-25-18(21)14-4-2-6-16(12-14)27-19(22)15-5-3-7-17(13-15)28(23,24)20-8-10-26-11-9-20/h2-7,12-13H,8-11H2,1H3
InChIKeyRGNAFNOABLVDEB-UHFFFAOYSA-N
XLogP1.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
CID 1381654
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2508494
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 8868752
(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 8779251
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
2-(4-methoxyphenyl)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2662298

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate?
The IUPAC name of methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate (CID 7924246) is methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate.
What is the SMILES notation for methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate?
The canonical SMILES for methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate is COC(=O)c1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate?
The InChIKey is RGNAFNOABLVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-25-18(21)14-4-2-6-16(12-14)27-19(22)15-5-3-7-17(13-15)28(23,24)20-8-10-26-11-9-20/h2-7,12-13H,8-11H2,1H3.
What are the key properties of methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate?
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate has a molecular weight of 405.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate is sourced from PubChem (CID 7924246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).