(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid

C12H12F3NO5S — CID 87429333

IUPAC(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)8-1-3-10(4-2-8)22(19,20)21-9-5-6-16(7-9)11(17)18/h1-4,9H,5-7H2,(H,17,18)/t9-/m0/s1
InChIKeyVIXUJYIIXJOJQX-VIFPVBQESA-N
MW339.29 g/mol
LogP2.16
Rot. Bonds3

About (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid

(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87429333) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87429333
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)8-1-3-10(4-2-8)22(19,20)21-9-5-6-16(7-9)11(17)18/h1-4,9H,5-7H2,(H,17,18)/t9-/m0/s1
InChIKeyVIXUJYIIXJOJQX-VIFPVBQESA-N
XLogP2.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
CID 87450011
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
CID 118119369
(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid
CID 87578058
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
CID 86662709
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135334
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid (CID 87429333) is (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is VIXUJYIIXJOJQX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)8-1-3-10(4-2-8)22(19,20)21-9-5-6-16(7-9)11(17)18/h1-4,9H,5-7H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid?
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 339.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87429333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).