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

C19H16Cl2F3NO4S — CID 175393493

IUPAC3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H16Cl2F3NO4S/c20-15-8-14(9-16(21)10-15)18(19(22,23)24)11-17(25-29-18)13-5-3-12(4-6-13)2-1-7-30(26,27)28/h3-6,8-10H,1-2,7,11H2,(H,26,27,28)
InChIKeyBGRRFIDBDDTRDM-UHFFFAOYSA-N
MW482.31 g/mol
LogP5.40
Rot. Bonds6

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

3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid (PubChem CID 175393493) has the molecular formula C19H16Cl2F3NO4S and a molecular weight of 482.31 g/mol. Its IUPAC name is 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid
PubChem CID175393493
Molecular FormulaC19H16Cl2F3NO4S
Molecular Weight482.31 g/mol
Exact Mass481.01
IUPAC Name3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H16Cl2F3NO4S/c20-15-8-14(9-16(21)10-15)18(19(22,23)24)11-17(25-29-18)13-5-3-12(4-6-13)2-1-7-30(26,27)28/h3-6,8-10H,1-2,7,11H2,(H,26,27,28)
InChIKeyBGRRFIDBDDTRDM-UHFFFAOYSA-N
XLogP5.40
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 55.40
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

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid
CID 175393496
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid
CID 175393506
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate
CID 87498499
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid
CID 178068354
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200076
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 87529950
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 169227807
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one
CID 58083421
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 57489434

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid (CID 175393493) is 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid is O=S(=O)(O)CCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is BGRRFIDBDDTRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO4S/c20-15-8-14(9-16(21)10-15)18(19(22,23)24)11-17(25-29-18)13-5-3-12(4-6-13)2-1-7-30(26,27)28/h3-6,8-10H,1-2,7,11H2,(H,26,27,28).
What are the key properties of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid?
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 482.31 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 175393493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).