(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate

C5H4F3NO4S — CID 123539093

IUPAC(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate
SMILESO=S(On1c(O)ccc1O)C(F)(F)F
InChIInChI=1S/C5H4F3NO4S/c6-5(7,8)14(12)13-9-3(10)1-2-4(9)11/h1-2,10-11H
InChIKeyCPPIAKVPDHRAIB-UHFFFAOYSA-N
MW231.15 g/mol
LogP0.51
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate

(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate (PubChem CID 123539093) has the molecular formula C5H4F3NO4S and a molecular weight of 231.15 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate
PubChem CID123539093
Molecular FormulaC5H4F3NO4S
Molecular Weight231.15 g/mol
Exact Mass230.98
IUPAC Name(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate
SMILESO=S(On1c(O)ccc1O)C(F)(F)F
InChIInChI=1S/C5H4F3NO4S/c6-5(7,8)14(12)13-9-3(10)1-2-4(9)11/h1-2,10-11H
InChIKeyCPPIAKVPDHRAIB-UHFFFAOYSA-N
XLogP0.51
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694
(2,5-Dihydroxypyrrol-1-yl) formate
CID 54439148
(2,5-Dihydroxypyrrol-1-yl) thiocyanate
CID 91264717

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate (CID 123539093) is (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate is O=S(On1c(O)ccc1O)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate?
The InChIKey is CPPIAKVPDHRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO4S/c6-5(7,8)14(12)13-9-3(10)1-2-4(9)11/h1-2,10-11H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate?
(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate has a molecular weight of 231.15 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfinate is sourced from PubChem (CID 123539093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).