methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C12H14FNO5S — CID 700043

IUPACmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H14FNO5S/c1-18-12(15)9-2-3-10(13)11(8-9)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyYEWFMQPTEIBRFH-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.63
Rot. Bonds3

About methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 700043) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID700043
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Namemethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H14FNO5S/c1-18-12(15)9-2-3-10(13)11(8-9)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyYEWFMQPTEIBRFH-UHFFFAOYSA-N
XLogP0.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
Ethyl 3-sulfamoylbenzoate
CID 108837
3-(Morpholine-4-sulfonyl)benzoic acid
CID 257476
4-(Morpholine-4-sulfonyl)benzoic acid
CID 559416
3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2910258
Ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 2405728
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
2-Fluoro-5-(piperidine-1-sulfonyl)benzoic acid
CID 3245251

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 700043) is methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YEWFMQPTEIBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-18-12(15)9-2-3-10(13)11(8-9)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 303.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 700043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).