(2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate

C16H11BrF5NO4S — CID 15605867

IUPAC(2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate
SMILESCN1OC[C@@H](S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrF5NO4S/c1-23-15(7-2-4-8(17)5-3-7)9(6-26-23)28(24,25)27-16-13(21)11(19)10(18)12(20)14(16)22/h2-5,9,15H,6H2,1H3/t9-,15+/m1/s1
InChIKeyWEERQNZWFDOYFE-PSLIRLAXSA-N
MW488.23 g/mol
LogP3.84
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate

(2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate (PubChem CID 15605867) has the molecular formula C16H11BrF5NO4S and a molecular weight of 488.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate
PubChem CID15605867
Molecular FormulaC16H11BrF5NO4S
Molecular Weight488.23 g/mol
Exact Mass486.95
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate
SMILESCN1OC[C@@H](S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrF5NO4S/c1-23-15(7-2-4-8(17)5-3-7)9(6-26-23)28(24,25)27-16-13(21)11(19)10(18)12(20)14(16)22/h2-5,9,15H,6H2,1H3/t9-,15+/m1/s1
InChIKeyWEERQNZWFDOYFE-PSLIRLAXSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate 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 (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate (CID 15605867) is (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate is CN1OC[C@@H](S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
The InChIKey is WEERQNZWFDOYFE-PSLIRLAXSA-N. The full InChI is InChI=1S/C16H11BrF5NO4S/c1-23-15(7-2-4-8(17)5-3-7)9(6-26-23)28(24,25)27-16-13(21)11(19)10(18)12(20)14(16)22/h2-5,9,15H,6H2,1H3/t9-,15+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate?
(2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate has a molecular weight of 488.23 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (3S,4S)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4-sulfonate is sourced from PubChem (CID 15605867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).