S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

C16H11F5O2S — CID 15091705

IUPACS-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@@H](C(=O)Sc1c(F)c(F)c(F)c(F)c1F)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H11F5O2S/c1-7(14(22)8-5-3-2-4-6-8)16(23)24-15-12(20)10(18)9(17)11(19)13(15)21/h2-7,14,22H,1H3/t7-,14-/m1/s1
InChIKeyBQFLBRUEDVMOGE-NXSYQRQQSA-N
MW362.32 g/mol
LogP4.37
Rot. Bonds4

About S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (PubChem CID 15091705) has the molecular formula C16H11F5O2S and a molecular weight of 362.32 g/mol. Its IUPAC name is S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
PubChem CID15091705
Molecular FormulaC16H11F5O2S
Molecular Weight362.32 g/mol
Exact Mass362.04
IUPAC NameS-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@@H](C(=O)Sc1c(F)c(F)c(F)c(F)c1F)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H11F5O2S/c1-7(14(22)8-5-3-2-4-6-8)16(23)24-15-12(20)10(18)9(17)11(19)13(15)21/h2-7,14,22H,1H3/t7-,14-/m1/s1
InChIKeyBQFLBRUEDVMOGE-NXSYQRQQSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The IUPAC name of S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (CID 15091705) is S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.
What is the SMILES notation for S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The canonical SMILES for S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is C[C@@H](C(=O)Sc1c(F)c(F)c(F)c(F)c1F)[C@@H](O)c1ccccc1.
What is the InChIKey of S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The InChIKey is BQFLBRUEDVMOGE-NXSYQRQQSA-N. The full InChI is InChI=1S/C16H11F5O2S/c1-7(14(22)8-5-3-2-4-6-8)16(23)24-15-12(20)10(18)9(17)11(19)13(15)21/h2-7,14,22H,1H3/t7-,14-/m1/s1.
What are the key properties of S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate has a molecular weight of 362.32 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is sourced from PubChem (CID 15091705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).