3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid

C13H16FNO5S — CID 43421826

IUPAC3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
SMILESCCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CCO1
InChIInChI=1S/C13H16FNO5S/c1-2-10-8-15(5-6-20-10)21(18,19)12-7-9(13(16)17)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyBRZORHYVUPXDFM-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds4

About 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid

3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid (PubChem CID 43421826) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
PubChem CID43421826
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
SMILESCCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CCO1
InChIInChI=1S/C13H16FNO5S/c1-2-10-8-15(5-6-20-10)21(18,19)12-7-9(13(16)17)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyBRZORHYVUPXDFM-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

[4-(2-ethylmorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
CID 79187593
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
4-(4-bromo-3-fluorophenyl)sulfonyl-2-ethylmorpholine
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CID 166435443
3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 104654399
4-(2-ethylmorpholin-4-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43562582
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
2-[4-(3,4-difluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433225
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146105
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CID 166621347

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid (CID 43421826) is 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid is CCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CCO1.
What is the InChIKey of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
The InChIKey is BRZORHYVUPXDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-2-10-8-15(5-6-20-10)21(18,19)12-7-9(13(16)17)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 43421826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).