[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate

C17H11F3NO3S- — CID 174716088

IUPAC[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C17H12F3NO3S/c18-17(19,20)16-14(12-4-2-1-3-5-12)15(21-24-16)13-8-6-11(7-9-13)10-25(22)23/h1-9H,10H2,(H,22,23)/p-1
InChIKeyAEFVIMRYCZNVKQ-UHFFFAOYSA-M
MW366.34 g/mol
LogP4.41
Rot. Bonds4

About [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate

[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate (PubChem CID 174716088) has the molecular formula C17H11F3NO3S- and a molecular weight of 366.34 g/mol. Its IUPAC name is [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate
PubChem CID174716088
Molecular FormulaC17H11F3NO3S-
Molecular Weight366.34 g/mol
Exact Mass366.04
IUPAC Name[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C17H12F3NO3S/c18-17(19,20)16-14(12-4-2-1-3-5-12)15(21-24-16)13-8-6-11(7-9-13)10-25(22)23/h1-9H,10H2,(H,22,23)/p-1
InChIKeyAEFVIMRYCZNVKQ-UHFFFAOYSA-M
XLogP4.41
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid
CID 167387476
4-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazole
CID 10263127
3-phenyl-4-(1-phenylimidazol-4-yl)-5-(trifluoromethyl)-1,2-oxazole
CID 25130449
sodium;hydride;phenylmethanesulfinate
CID 174980336
3-phenyl-5-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-1,2-oxazole
CID 25130781
4-(5-(18F)fluoro-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 10171927
6-[4-[3-phenyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]imidazol-1-yl]pyridine-3-carboxylic acid
CID 67364083
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
CID 122659358
3,4-diphenyl-1,2-oxazole-5-carboxylic acid
CID 129078640
5-ethyl-4-(4-methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 59810471
morpholin-4-yl-[4-[5-[3-phenyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1H-imidazol-2-yl]phenyl]methanone
CID 68725440

Frequently Asked Questions

What is the IUPAC name of [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate (CID 174716088) is [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate is O=S([O-])Cc1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1.
What is the InChIKey of [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate?
The InChIKey is AEFVIMRYCZNVKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F3NO3S/c18-17(19,20)16-14(12-4-2-1-3-5-12)15(21-24-16)13-8-6-11(7-9-13)10-25(22)23/h1-9H,10H2,(H,22,23)/p-1.
What are the key properties of [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate?
[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate has a molecular weight of 366.34 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174716088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).