(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid

C14H14F3NO7S — CID 87450011

IUPAC(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C14H14F3NO7S/c15-14(16,17)8-1-4-10(5-2-8)26(23,24)25-9-3-6-11(12(19)20)18(7-9)13(21)22/h1-2,4-5,9,11H,3,6-7H2,(H,19,20)(H,21,22)/t9-,11-/m0/s1
InChIKeyBEIYCAMGEHPHEQ-ONGXEEELSA-N
MW397.33 g/mol
LogP2.01
Rot. Bonds4

About (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid

(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid (PubChem CID 87450011) has the molecular formula C14H14F3NO7S and a molecular weight of 397.33 g/mol. Its IUPAC name is (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
PubChem CID87450011
Molecular FormulaC14H14F3NO7S
Molecular Weight397.33 g/mol
Exact Mass397.04
IUPAC Name(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C14H14F3NO7S/c15-14(16,17)8-1-4-10(5-2-8)26(23,24)25-9-3-6-11(12(19)20)18(7-9)13(21)22/h1-2,4-5,9,11H,3,6-7H2,(H,19,20)(H,21,22)/t9-,11-/m0/s1
InChIKeyBEIYCAMGEHPHEQ-ONGXEEELSA-N
XLogP2.01
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
CID 86662709
(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid
CID 87578058
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
CID 118119369
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
[6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate
CID 21454964
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid (CID 87450011) is (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)O.
What is the InChIKey of (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid?
The InChIKey is BEIYCAMGEHPHEQ-ONGXEEELSA-N. The full InChI is InChI=1S/C14H14F3NO7S/c15-14(16,17)8-1-4-10(5-2-8)26(23,24)25-9-3-6-11(12(19)20)18(7-9)13(21)22/h1-2,4-5,9,11H,3,6-7H2,(H,19,20)(H,21,22)/t9-,11-/m0/s1.
What are the key properties of (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid?
(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid has a molecular weight of 397.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid is sourced from PubChem (CID 87450011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).