3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid

C13H16FNO5S — CID 9160496

IUPAC3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C[C@H](C)O1
InChIInChI=1S/C13H16FNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyWVOJRRGMQWUFRK-DTORHVGOSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds3

About 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid (PubChem CID 9160496) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
PubChem CID9160496
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C[C@H](C)O1
InChIInChI=1S/C13H16FNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyWVOJRRGMQWUFRK-DTORHVGOSA-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

3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215840
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
4-chloro-N-(4-chloro-3-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55796488

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid (CID 9160496) is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid is C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C[C@H](C)O1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid?
The InChIKey is WVOJRRGMQWUFRK-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)/t8-,9+.
What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid?
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-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 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 9160496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).