4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid

C13H16FNO5S — CID 79177245

IUPAC4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C(=O)O)cc2F)CCO1
InChIInChI=1S/C13H16FNO5S/c1-13(2)8-15(5-6-20-13)21(18,19)11-4-3-9(12(16)17)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyWCSYEUGKLYYQHN-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds3

About 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid

4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid (PubChem CID 79177245) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
PubChem CID79177245
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C(=O)O)cc2F)CCO1
InChIInChI=1S/C13H16FNO5S/c1-13(2)8-15(5-6-20-13)21(18,19)11-4-3-9(12(16)17)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyWCSYEUGKLYYQHN-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-bromo-4-(2,2-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43592596
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CID 102931001
4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 80694525
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoro-2,4-dimethylaniline
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3-fluoro-4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 79187207
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,2-dimethylmorpholine
CID 107326755
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976
2-(2,2-dimethylmorpholin-4-yl)sulfonyl-5-methoxyaniline
CID 43592433
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965106
3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid
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CID 79187784

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid?
The IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid (CID 79177245) is 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid?
The canonical SMILES for 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid is CC1(C)CN(S(=O)(=O)c2ccc(C(=O)O)cc2F)CCO1.
What is the InChIKey of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid?
The InChIKey is WCSYEUGKLYYQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-13(2)8-15(5-6-20-13)21(18,19)11-4-3-9(12(16)17)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid?
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-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 4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid is sourced from PubChem (CID 79177245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).