(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid

C12H12F3NO5S — CID 135100519

IUPAC(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2F)CC[C@@H]1O
InChIInChI=1S/C12H12F3NO5S/c13-7-1-2-9(11(15)10(7)14)22(20,21)16-4-3-8(17)6(5-16)12(18)19/h1-2,6,8,17H,3-5H2,(H,18,19)/t6-,8-/m0/s1
InChIKeyCSUKUNGHIIVTFL-XPUUQOCRSA-N
MW339.29 g/mol
LogP0.56
Rot. Bonds3

About (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 135100519) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID135100519
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2F)CC[C@@H]1O
InChIInChI=1S/C12H12F3NO5S/c13-7-1-2-9(11(15)10(7)14)22(20,21)16-4-3-8(17)6(5-16)12(18)19/h1-2,6,8,17H,3-5H2,(H,18,19)/t6-,8-/m0/s1
InChIKeyCSUKUNGHIIVTFL-XPUUQOCRSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
CID 114960919
(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926596
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120712583
2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215129
2,6-difluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215059
2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227010
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 43556384
2,2,2-trifluoro-N-[1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-yl]acetamide
CID 3425446
(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135096916
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 135100519) is (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid is O=C(O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2F)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is CSUKUNGHIIVTFL-XPUUQOCRSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c13-7-1-2-9(11(15)10(7)14)22(20,21)16-4-3-8(17)6(5-16)12(18)19/h1-2,6,8,17H,3-5H2,(H,18,19)/t6-,8-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 339.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135100519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).