5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid

C13H16FNO5S — CID 43078608

IUPAC5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC(C)O1
InChIInChI=1S/C13H16FNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyWDMONYUVESKOBB-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds3

About 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid

5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid (PubChem CID 43078608) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
PubChem CID43078608
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC(C)O1
InChIInChI=1S/C13H16FNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyWDMONYUVESKOBB-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid
CID 103962174
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
4-(3-chloro-4-fluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2938439
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225
[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluorophenyl]methanamine
CID 104958532
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid (CID 43078608) is 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid is CC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC(C)O1.
What is the InChIKey of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid?
The InChIKey is WDMONYUVESKOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid?
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).