4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid

C14H16F3NO5S — CID 146132870

IUPAC4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO5S/c1-13(2)8-23-6-5-18(13)24(21,22)9-3-4-10(12(19)20)11(7-9)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyFJEQHQJDQORRRD-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.20
Rot. Bonds3

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

4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid (PubChem CID 146132870) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
PubChem CID146132870
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Name4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO5S/c1-13(2)8-23-6-5-18(13)24(21,22)9-3-4-10(12(19)20)11(7-9)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyFJEQHQJDQORRRD-UHFFFAOYSA-N
XLogP2.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide
CID 63289053
5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-methoxybenzamide
CID 146024510
1-[3-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]ethanol
CID 61428098
4-(4-methoxyphenyl)sulfonyl-3,3-dimethylmorpholine
CID 112507393
[2-chloro-4-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]methanol
CID 107090677
4-(4-methoxy-3-methylphenyl)sulfonyl-3,3-dimethylmorpholine
CID 112507401
4-(3-chloro-4-methoxyphenyl)sulfonyl-3,3-dimethylmorpholine
CID 47387477
1-[4-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 112507427
3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 154794697
N-[4-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]butanamide
CID 110352549
1-cyclohexyl-3-[4-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]urea
CID 110352569
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167954773

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid (CID 146132870) is 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid is CC1(C)COCCN1S(=O)(=O)c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is FJEQHQJDQORRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-13(2)8-23-6-5-18(13)24(21,22)9-3-4-10(12(19)20)11(7-9)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 367.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 146132870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).