(2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate

C7H9F2NO5S — CID 123978946

IUPAC(2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
SMILESCCC(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C7H9F2NO5S/c1-2-7(8,9)16(13,14)15-10-5(11)3-4-6(10)12/h3-4,11-12H,2H2,1H3
InChIKeyRZUCPGHLPFZKCB-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.66
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate

(2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate (PubChem CID 123978946) has the molecular formula C7H9F2NO5S and a molecular weight of 257.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
PubChem CID123978946
Molecular FormulaC7H9F2NO5S
Molecular Weight257.21 g/mol
Exact Mass257.02
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
SMILESCCC(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C7H9F2NO5S/c1-2-7(8,9)16(13,14)15-10-5(11)3-4-6(10)12/h3-4,11-12H,2H2,1H3
InChIKeyRZUCPGHLPFZKCB-UHFFFAOYSA-N
XLogP0.66
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Hydroxypyrrole-2,5-diol
CID 53887891
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonic acid
CID 54209766
O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
CID 54365799
1-Propylsulfanylpyrrole-2,5-diol
CID 124033477
(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
(2,5-Dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 90828189
1-(Trifluoromethyl)pyrrole-2,5-diol
CID 90906417
Cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 90919224

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate (CID 123978946) is (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate is CCC(F)(F)S(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate?
The InChIKey is RZUCPGHLPFZKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO5S/c1-2-7(8,9)16(13,14)15-10-5(11)3-4-6(10)12/h3-4,11-12H,2H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate?
(2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate has a molecular weight of 257.21 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 123978946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).