2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid

C17H14F3NO4S — CID 141055175

IUPAC2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid
SMILESO=S(=O)(O)C1C=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C17H14F3NO4S/c18-17(19,20)25-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-9-15(10-21-16)26(22,23)24/h1-8,10,15-16H,9H2,(H,22,23,24)
InChIKeyXRGFJKPYIFDJMT-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.02
Rot. Bonds4

About 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid

2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid (PubChem CID 141055175) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid
PubChem CID141055175
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Name2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid
SMILESO=S(=O)(O)C1C=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C17H14F3NO4S/c18-17(19,20)25-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-9-15(10-21-16)26(22,23)24/h1-8,10,15-16H,9H2,(H,22,23,24)
InChIKeyXRGFJKPYIFDJMT-UHFFFAOYSA-N
XLogP4.02
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid (CID 141055175) is 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid is O=S(=O)(O)C1C=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid?
The InChIKey is XRGFJKPYIFDJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c18-17(19,20)25-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-9-15(10-21-16)26(22,23)24/h1-8,10,15-16H,9H2,(H,22,23,24).
What are the key properties of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid?
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid has a molecular weight of 385.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-4-sulfonic acid is sourced from PubChem (CID 141055175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).