[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite

C18H13F3NO5S- — CID 69110834

IUPAC[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite
SMILESCc1ccc(-c2nc(COc3ccc(OS(=O)[O-])cc3)co2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3NO5S/c1-11-2-3-12(8-16(11)18(19,20)21)17-22-13(10-26-17)9-25-14-4-6-15(7-5-14)27-28(23)24/h2-8,10H,9H2,1H3,(H,23,24)/p-1
InChIKeyDQXKPPDHXUQAHI-UHFFFAOYSA-M
MW412.37 g/mol
LogP4.42
Rot. Bonds6

About [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite

[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite (PubChem CID 69110834) has the molecular formula C18H13F3NO5S- and a molecular weight of 412.37 g/mol. Its IUPAC name is [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite.

Molecular Properties

Compound Name[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite
PubChem CID69110834
Molecular FormulaC18H13F3NO5S-
Molecular Weight412.37 g/mol
Exact Mass412.05
IUPAC Name[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite
SMILESCc1ccc(-c2nc(COc3ccc(OS(=O)[O-])cc3)co2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3NO5S/c1-11-2-3-12(8-16(11)18(19,20)21)17-22-13(10-26-17)9-25-14-4-6-15(7-5-14)27-28(23)24/h2-8,10H,9H2,1H3,(H,23,24)/p-1
InChIKeyDQXKPPDHXUQAHI-UHFFFAOYSA-M
XLogP4.42
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite
CID 163906316
2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
CID 47023809
4-[(3,4-dimethylphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 112787327
4-[[4-(benzenesulfonyl)phenoxy]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51117274
3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 54273330
2-[4-methyl-3-(trifluoromethyl)phenyl]-4-pyridin-4-yl-1,3-oxazole
CID 143910178
4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 32563257
(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine
CID 11792971
methyl N-[4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]carbamate
CID 60522785
2-phenyl-4-[(4-propoxyphenoxy)methyl]-1,3-oxazole
CID 112787746
4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
CID 18171386
ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 67744248

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite?
The IUPAC name of [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite (CID 69110834) is [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite.
What is the SMILES notation for [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite?
The canonical SMILES for [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite is Cc1ccc(-c2nc(COc3ccc(OS(=O)[O-])cc3)co2)cc1C(F)(F)F.
What is the InChIKey of [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite?
The InChIKey is DQXKPPDHXUQAHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F3NO5S/c1-11-2-3-12(8-16(11)18(19,20)21)17-22-13(10-26-17)9-25-14-4-6-15(7-5-14)27-28(23)24/h2-8,10H,9H2,1H3,(H,23,24)/p-1.
What are the key properties of [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite?
[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite has a molecular weight of 412.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite is sourced from PubChem (CID 69110834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).