2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid

C18H14Cl2F3NO4S — CID 175393487

IUPAC2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H14Cl2F3NO4S/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)10-16(24-28-17)12-3-1-11(2-4-12)5-6-29(25,26)27/h1-4,7-9H,5-6,10H2,(H,25,26,27)
InChIKeyZCGUNELWORAPOZ-UHFFFAOYSA-N
MW468.28 g/mol
LogP5.01
Rot. Bonds5

About 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid

2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid (PubChem CID 175393487) has the molecular formula C18H14Cl2F3NO4S and a molecular weight of 468.28 g/mol. Its IUPAC name is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid
PubChem CID175393487
Molecular FormulaC18H14Cl2F3NO4S
Molecular Weight468.28 g/mol
Exact Mass467.00
IUPAC Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H14Cl2F3NO4S/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)10-16(24-28-17)12-3-1-11(2-4-12)5-6-29(25,26)27/h1-4,7-9H,5-6,10H2,(H,25,26,27)
InChIKeyZCGUNELWORAPOZ-UHFFFAOYSA-N
XLogP5.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.28
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-Dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159813
5-(3,5-Dichlorophenyl)-4,5-dihydro-3-[4-(methylsulfonyl)-phenyl]-5-(trifluoromethyl)isoxazole
CID 23642252
5-(3,5-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 24872707
5-(3,5-Dichlorophenyl) 3-(4-methylphenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole
CID 58223543
5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59370905
5-(3,5-dichlorophenyl)-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59826937
{4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]phenyl}methanol
CID 67188704
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile
CID 68517848
5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 68518383
5-(3,5-dichlorophenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71612700
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71615685
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methylbenzenesulfonyl chloride
CID 86630501

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid?
The IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid (CID 175393487) is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid is O=S(=O)(O)CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid?
The InChIKey is ZCGUNELWORAPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO4S/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)10-16(24-28-17)12-3-1-11(2-4-12)5-6-29(25,26)27/h1-4,7-9H,5-6,10H2,(H,25,26,27).
What are the key properties of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid?
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid has a molecular weight of 468.28 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanesulfonic acid is sourced from PubChem (CID 175393487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).