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

C17H15F3N2O3S — CID 155412933

IUPAC3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILES[H]N=S(=O)(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)16(23)10-15(22-25-16)13-8-6-12(7-9-13)11-26(21,24)14-4-2-1-3-5-14/h1-9,21,23H,10-11H2
InChIKeyMNMSFUMIPVAJNH-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.67
Rot. Bonds4

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

3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155412933) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155412933
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILES[H]N=S(=O)(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)16(23)10-15(22-25-16)13-8-6-12(7-9-13)11-26(21,24)14-4-2-1-3-5-14/h1-9,21,23H,10-11H2
InChIKeyMNMSFUMIPVAJNH-UHFFFAOYSA-N
XLogP3.67
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412761
3-[4-(benzenesulfonylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412808
3-[4-(2-methylphenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413173
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413199
3-[4-(4-methylthiophen-2-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413237

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155412933) is 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is [H]N=S(=O)(Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is MNMSFUMIPVAJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c18-17(19,20)16(23)10-15(22-25-16)13-8-6-12(7-9-13)11-26(21,24)14-4-2-1-3-5-14/h1-9,21,23H,10-11H2.
What are the key properties of 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 384.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(phenylsulfonimidoyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155412933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).