4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid

C12H12F3NO5S — CID 167755952

IUPAC4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)10-5-8(1-2-9(10)11(18)19)22(20,21)16-4-3-7(17)6-16/h1-2,5,7,17H,3-4,6H2,(H,18,19)
InChIKeyHCHGKTRYIOHCCY-UHFFFAOYSA-N
MW339.29 g/mol
LogP1.16
Rot. Bonds3

About 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid

4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid (PubChem CID 167755952) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
PubChem CID167755952
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)10-5-8(1-2-9(10)11(18)19)22(20,21)16-4-3-7(17)6-16/h1-2,5,7,17H,3-4,6H2,(H,18,19)
InChIKeyHCHGKTRYIOHCCY-UHFFFAOYSA-N
XLogP1.16
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167954773
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215121
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226
2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
CID 107216439
(3R)-1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 121414220
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 79031548
4-(cyclopropylsulfamoyl)-2-(trifluoromethyl)benzoic acid
CID 68756811
1-(4-iodophenyl)sulfonylpyrrolidin-3-ol
CID 62918644
(3S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-ol
CID 79031039
1-(3-hydroxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258512
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid (CID 167755952) is 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(O)C2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is HCHGKTRYIOHCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)10-5-8(1-2-9(10)11(18)19)22(20,21)16-4-3-7(17)6-16/h1-2,5,7,17H,3-4,6H2,(H,18,19).
What are the key properties of 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid?
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 339.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 167755952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).