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

C17H14F3NO3S — CID 155413317

IUPAC3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESO=S(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)16(22)10-15(21-24-16)13-8-6-12(7-9-13)11-25(23)14-4-2-1-3-5-14/h1-9,22H,10-11H2
InChIKeyIGXONKUPGMJYSE-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.37
Rot. Bonds4

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

3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155413317) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155413317
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESO=S(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)16(22)10-15(21-24-16)13-8-6-12(7-9-13)11-25(23)14-4-2-1-3-5-14/h1-9,22H,10-11H2
InChIKeyIGXONKUPGMJYSE-UHFFFAOYSA-N
XLogP3.37
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(r)-4,5-Dihydro-3-(4-fluorophenyl)-5-(phenylsulfonyl)isoxazole
CID 129837717
5-[(2-Fluorophenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 178337551
5-Phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 102048725
5-(fluoromethyl)-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazol-5-ol
CID 14954402
(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 15643600
(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652527
(4S,5R)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 117788597
(4S,5R)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 117788604
(5R)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 143608169
[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium
CID 143608207
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 151084983
3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412761

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155413317) is 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is O=S(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is IGXONKUPGMJYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)16(22)10-15(21-24-16)13-8-6-12(7-9-13)11-25(23)14-4-2-1-3-5-14/h1-9,22H,10-11H2.
What are the key properties of 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 369.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfinylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).