(2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C13H13ClF3N3O4S — CID 166587006

IUPAC(2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=NC1[C@@H](O)C(CO)O[C@H](Sc2ccc(C(F)(F)F)c(Cl)c2)[C@H]1O
InChIInChI=1S/C13H13ClF3N3O4S/c14-7-3-5(1-2-6(7)13(15,16)17)25-12-11(23)9(19-20-18)10(22)8(4-21)24-12/h1-3,8-12,21-23H,4H2/t8?,9?,10-,11-,12+/m0/s1
InChIKeyJPDIAJCAHYHHFY-VJROTNAKSA-N
MW399.78 g/mol
LogP2.57
Rot. Bonds4

About (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

(2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 166587006) has the molecular formula C13H13ClF3N3O4S and a molecular weight of 399.78 g/mol. Its IUPAC name is (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID166587006
Molecular FormulaC13H13ClF3N3O4S
Molecular Weight399.78 g/mol
Exact Mass399.03
IUPAC Name(2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=NC1[C@@H](O)C(CO)O[C@H](Sc2ccc(C(F)(F)F)c(Cl)c2)[C@H]1O
InChIInChI=1S/C13H13ClF3N3O4S/c14-7-3-5(1-2-6(7)13(15,16)17)25-12-11(23)9(19-20-18)10(22)8(4-21)24-12/h1-3,8-12,21-23H,4H2/t8?,9?,10-,11-,12+/m0/s1
InChIKeyJPDIAJCAHYHHFY-VJROTNAKSA-N
XLogP2.57
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 166587006) is (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is [N-]=[N+]=NC1[C@@H](O)C(CO)O[C@H](Sc2ccc(C(F)(F)F)c(Cl)c2)[C@H]1O.
What is the InChIKey of (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is JPDIAJCAHYHHFY-VJROTNAKSA-N. The full InChI is InChI=1S/C13H13ClF3N3O4S/c14-7-3-5(1-2-6(7)13(15,16)17)25-12-11(23)9(19-20-18)10(22)8(4-21)24-12/h1-3,8-12,21-23H,4H2/t8?,9?,10-,11-,12+/m0/s1.
What are the key properties of (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
(2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 399.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 166587006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).