(2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate

C6H7F2NO6S — CID 123601513

IUPAC(2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)CO
InChIInChI=1S/C6H7F2NO6S/c7-6(8,3-10)16(13,14)15-9-4(11)1-2-5(9)12/h1-2,10-12H,3H2
InChIKeyCWEMBYWWTKZHCW-UHFFFAOYSA-N
MW259.19 g/mol
LogP-0.76
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate

(2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate (PubChem CID 123601513) has the molecular formula C6H7F2NO6S and a molecular weight of 259.19 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate
PubChem CID123601513
Molecular FormulaC6H7F2NO6S
Molecular Weight259.19 g/mol
Exact Mass259.00
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)CO
InChIInChI=1S/C6H7F2NO6S/c7-6(8,3-10)16(13,14)15-9-4(11)1-2-5(9)12/h1-2,10-12H,3H2
InChIKeyCWEMBYWWTKZHCW-UHFFFAOYSA-N
XLogP-0.76
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54159390
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfonate
CID 54270690
1-(Trifluoromethyl)pyrrole-2,5-diol
CID 90906417
Cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 90919224
Methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463
(2,5-Dihydroxypyrrol-1-yl) 2-cyclohexyloxy-1,1-difluoroethanesulfonate
CID 91207751
(2,5-Dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
CID 91214823
(2,5-Dihydroxypyrrol-1-yl)oxy trifluoromethanesulfinate
CID 91242055
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 91245114

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate (CID 123601513) is (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)CO.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate?
The InChIKey is CWEMBYWWTKZHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NO6S/c7-6(8,3-10)16(13,14)15-9-4(11)1-2-5(9)12/h1-2,10-12H,3H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate?
(2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate has a molecular weight of 259.19 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate is sourced from PubChem (CID 123601513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).