(3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol

C11H12ClF3N2O4S — CID 156567214

IUPAC(3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CC[C@](O)(CO)C1
InChIInChI=1S/C11H12ClF3N2O4S/c12-9-7(1-2-8(16-9)11(13,14)15)22(20,21)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2/t10-/m1/s1
InChIKeyBNNRMYBLIVASCM-SNVBAGLBSA-N
MW360.74 g/mol
LogP0.87
Rot. Bonds3

About (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol

(3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 156567214) has the molecular formula C11H12ClF3N2O4S and a molecular weight of 360.74 g/mol. Its IUPAC name is (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID156567214
Molecular FormulaC11H12ClF3N2O4S
Molecular Weight360.74 g/mol
Exact Mass360.02
IUPAC Name(3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CC[C@](O)(CO)C1
InChIInChI=1S/C11H12ClF3N2O4S/c12-9-7(1-2-8(16-9)11(13,14)15)22(20,21)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2/t10-/m1/s1
InChIKeyBNNRMYBLIVASCM-SNVBAGLBSA-N
XLogP0.87
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.74
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 155515493
CID 155515493
CID 134378335
CID 134378335
CID 142309433
CID 142309433
CID 156567181
CID 156567181
CID 156567215
CID 156567215
CID 121567782
CID 121567782
CID 121567793
CID 121567793
CID 124882574
CID 124882574
CID 124882575
CID 124882575
CID 142309587
CID 142309587
CID 142309633
CID 142309633
CID 134378358
CID 134378358

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol (CID 156567214) is (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CC[C@](O)(CO)C1.
What is the InChIKey of (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is BNNRMYBLIVASCM-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12ClF3N2O4S/c12-9-7(1-2-8(16-9)11(13,14)15)22(20,21)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2/t10-/m1/s1.
What are the key properties of (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
(3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 360.74 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 156567214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).