(2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate

C17H12F3NO5S — CID 90835816

IUPAC(2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c(-c2ccccc2)c(-c2ccccc2)c1O)C(F)(F)F
InChIInChI=1S/C17H12F3NO5S/c18-17(19,20)27(24,25)26-21-15(22)13(11-7-3-1-4-8-11)14(16(21)23)12-9-5-2-6-10-12/h1-10,22-23H
InChIKeyUKYOOVCKLLASIM-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.51
Rot. Bonds4

About (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate

(2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate (PubChem CID 90835816) has the molecular formula C17H12F3NO5S and a molecular weight of 399.35 g/mol. Its IUPAC name is (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate
PubChem CID90835816
Molecular FormulaC17H12F3NO5S
Molecular Weight399.35 g/mol
Exact Mass399.04
IUPAC Name(2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c(-c2ccccc2)c(-c2ccccc2)c1O)C(F)(F)F
InChIInChI=1S/C17H12F3NO5S/c18-17(19,20)27(24,25)26-21-15(22)13(11-7-3-1-4-8-11)14(16(21)23)12-9-5-2-6-10-12/h1-10,22-23H
InChIKeyUKYOOVCKLLASIM-UHFFFAOYSA-N
XLogP3.51
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate (CID 90835816) is (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)c(-c2ccccc2)c(-c2ccccc2)c1O)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate?
The InChIKey is UKYOOVCKLLASIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO5S/c18-17(19,20)27(24,25)26-21-15(22)13(11-7-3-1-4-8-11)14(16(21)23)12-9-5-2-6-10-12/h1-10,22-23H.
What are the key properties of (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate?
(2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate has a molecular weight of 399.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3,4-diphenylpyrrol-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90835816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).