(4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole

C15H9F6NO4S — CID 73294840

IUPAC(4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
SMILESO=S(=O)([C@H]1C(c2ccccc2)=NO[C@]1(c1ccco1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H9F6NO4S/c16-14(17,18)13(10-7-4-8-25-10)12(27(23,24)15(19,20)21)11(22-26-13)9-5-2-1-3-6-9/h1-8,12H/t12-,13-/m0/s1
InChIKeyLQYOPLMWKFJPAC-STQMWFEESA-N
MW413.30 g/mol
LogP3.77
Rot. Bonds3

About (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole

(4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole (PubChem CID 73294840) has the molecular formula C15H9F6NO4S and a molecular weight of 413.30 g/mol. Its IUPAC name is (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
PubChem CID73294840
Molecular FormulaC15H9F6NO4S
Molecular Weight413.30 g/mol
Exact Mass413.02
IUPAC Name(4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
SMILESO=S(=O)([C@H]1C(c2ccccc2)=NO[C@]1(c1ccco1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H9F6NO4S/c16-14(17,18)13(10-7-4-8-25-10)12(27(23,24)15(19,20)21)11(22-26-13)9-5-2-1-3-6-9/h1-8,12H/t12-,13-/m0/s1
InChIKeyLQYOPLMWKFJPAC-STQMWFEESA-N
XLogP3.77
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole (CID 73294840) is (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole is O=S(=O)([C@H]1C(c2ccccc2)=NO[C@]1(c1ccco1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The InChIKey is LQYOPLMWKFJPAC-STQMWFEESA-N. The full InChI is InChI=1S/C15H9F6NO4S/c16-14(17,18)13(10-7-4-8-25-10)12(27(23,24)15(19,20)21)11(22-26-13)9-5-2-1-3-6-9/h1-8,12H/t12-,13-/m0/s1.
What are the key properties of (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
(4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole has a molecular weight of 413.30 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole is sourced from PubChem (CID 73294840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).