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

C18H16FNO7S — CID 3280819

IUPAC1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H16FNO7S/c19-14-3-1-12(9-17(14)28(22,23)20-5-7-24-8-6-20)18(21)27-13-2-4-15-16(10-13)26-11-25-15/h1-4,9-10H,5-8,11H2
InChIKeyAJWNWYURODWFHX-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.79
Rot. Bonds4

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

1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3280819) has the molecular formula C18H16FNO7S and a molecular weight of 409.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3280819
Molecular FormulaC18H16FNO7S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H16FNO7S/c19-14-3-1-12(9-17(14)28(22,23)20-5-7-24-8-6-20)18(21)27-13-2-4-15-16(10-13)26-11-25-15/h1-4,9-10H,5-8,11H2
InChIKeyAJWNWYURODWFHX-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 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 8766449
[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3652953
[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16551651
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 1079076
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55785896
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 3280819) is 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccc2c(c1)OCO2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is AJWNWYURODWFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO7S/c19-14-3-1-12(9-17(14)28(22,23)20-5-7-24-8-6-20)18(21)27-13-2-4-15-16(10-13)26-11-25-15/h1-4,9-10H,5-8,11H2.
What are the key properties of 1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
1,3-benzodioxol-5-yl 4-fluoro-3-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 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3280819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).