3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C16H12F3NO4S — CID 155413419

IUPAC3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESO=S(=O)(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)15(21)10-14(20-24-15)11-6-8-13(9-7-11)25(22,23)12-4-2-1-3-5-12/h1-9,21H,10H2
InChIKeyLOFXTNZLVKWDKJ-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.89
Rot. Bonds3

About 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155413419) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155413419
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESO=S(=O)(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)15(21)10-14(20-24-15)11-6-8-13(9-7-11)25(22,23)12-4-2-1-3-5-12/h1-9,21H,10H2
InChIKeyLOFXTNZLVKWDKJ-UHFFFAOYSA-N
XLogP2.89
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155413419) is 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is O=S(=O)(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is LOFXTNZLVKWDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-16(18,19)15(21)10-14(20-24-15)11-6-8-13(9-7-11)25(22,23)12-4-2-1-3-5-12/h1-9,21H,10H2.
What are the key properties of 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 371.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).