1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C18H16FNO7S — CID 8766449

IUPAC1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C18H16FNO7S/c19-15-3-2-13(28(22,23)20-5-7-24-8-6-20)10-14(15)18(21)27-12-1-4-16-17(9-12)26-11-25-16/h1-4,9-10H,5-8,11H2
InChIKeyQZGMFDANPCQCPU-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.79
Rot. Bonds4

About 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 8766449) has the molecular formula C18H16FNO7S and a molecular weight of 409.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID8766449
Molecular FormulaC18H16FNO7S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C18H16FNO7S/c19-15-3-2-13(28(22,23)20-5-7-24-8-6-20)10-14(15)18(21)27-12-1-4-16-17(9-12)26-11-25-16/h1-4,9-10H,5-8,11H2
InChIKeyQZGMFDANPCQCPU-UHFFFAOYSA-N
XLogP1.79
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.79
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

1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 52647847
(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2515853
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
2-(1,3-benzodioxol-5-yloxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 17310285
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate
CID 6503460
(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2652352
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 42986052

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 8766449) is 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is QZGMFDANPCQCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO7S/c19-15-3-2-13(28(22,23)20-5-7-24-8-6-20)10-14(15)18(21)27-12-1-4-16-17(9-12)26-11-25-16/h1-4,9-10H,5-8,11H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 409.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 8766449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).