[3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate

C15H7F6NO4S2 — CID 2823116

IUPAC[3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate
SMILESO=S(=O)(Oc1cccc(C(F)(F)F)c1)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C15H7F6NO4S2/c16-14(17,18)8-2-1-3-9(6-8)26-28(23,24)13-5-4-11(27-13)10-7-12(25-22-10)15(19,20)21/h1-7H
InChIKeyOJBAUWKJVPWODN-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.21
Rot. Bonds4

About [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate

[3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate (PubChem CID 2823116) has the molecular formula C15H7F6NO4S2 and a molecular weight of 443.35 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate
PubChem CID2823116
Molecular FormulaC15H7F6NO4S2
Molecular Weight443.35 g/mol
Exact Mass442.97
IUPAC Name[3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate
SMILESO=S(=O)(Oc1cccc(C(F)(F)F)c1)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C15H7F6NO4S2/c16-14(17,18)8-2-1-3-9(6-8)26-28(23,24)13-5-4-11(27-13)10-7-12(25-22-10)15(19,20)21/h1-7H
InChIKeyOJBAUWKJVPWODN-UHFFFAOYSA-N
XLogP5.21
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate (CID 2823116) is [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate is O=S(=O)(Oc1cccc(C(F)(F)F)c1)c1ccc(-c2cc(C(F)(F)F)on2)s1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate?
The InChIKey is OJBAUWKJVPWODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6NO4S2/c16-14(17,18)8-2-1-3-9(6-8)26-28(23,24)13-5-4-11(27-13)10-7-12(25-22-10)15(19,20)21/h1-7H.
What are the key properties of [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate?
[3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate has a molecular weight of 443.35 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonate is sourced from PubChem (CID 2823116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).