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

C17H14F3NO4S — CID 155412808

IUPAC3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESO=S(=O)(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO4S/c18-17(19,20)16(22)10-15(21-25-16)13-8-6-12(7-9-13)11-26(23,24)14-4-2-1-3-5-14/h1-9,22H,10-11H2
InChIKeyOCRACWKKCBMAHM-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.04
Rot. Bonds4

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

3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155412808) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155412808
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Name3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESO=S(=O)(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO4S/c18-17(19,20)16(22)10-15(21-25-16)13-8-6-12(7-9-13)11-26(23,24)14-4-2-1-3-5-14/h1-9,22H,10-11H2
InChIKeyOCRACWKKCBMAHM-UHFFFAOYSA-N
XLogP3.04
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155412808) is 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is O=S(=O)(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is OCRACWKKCBMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c18-17(19,20)16(22)10-15(21-25-16)13-8-6-12(7-9-13)11-26(23,24)14-4-2-1-3-5-14/h1-9,22H,10-11H2.
What are the key properties of 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 385.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155412808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).