1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid

C10H8F3NO4S2 — CID 166266280

IUPAC1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1S(=O)(=O)c1ccsc1C(F)(F)F
InChIInChI=1S/C10H8F3NO4S2/c11-10(12,13)8-7(3-5-19-8)20(17,18)14-4-1-2-6(14)9(15)16/h1-3,5-6H,4H2,(H,15,16)
InChIKeyXPYJCIDCMPAETI-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.78
Rot. Bonds3

About 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid

1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 166266280) has the molecular formula C10H8F3NO4S2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID166266280
Molecular FormulaC10H8F3NO4S2
Molecular Weight327.31 g/mol
Exact Mass326.98
IUPAC Name1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1S(=O)(=O)c1ccsc1C(F)(F)F
InChIInChI=1S/C10H8F3NO4S2/c11-10(12,13)8-7(3-5-19-8)20(17,18)14-4-1-2-6(14)9(15)16/h1-3,5-6H,4H2,(H,15,16)
InChIKeyXPYJCIDCMPAETI-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid (CID 166266280) is 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)C1C=CCN1S(=O)(=O)c1ccsc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is XPYJCIDCMPAETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S2/c11-10(12,13)8-7(3-5-19-8)20(17,18)14-4-1-2-6(14)9(15)16/h1-3,5-6H,4H2,(H,15,16).
What are the key properties of 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid?
1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 327.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)thiophen-3-yl]sulfonyl-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 166266280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).