methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate

C7H7F2NO7S — CID 91076463

IUPACmethyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C7H7F2NO7S/c1-16-6(13)7(8,9)18(14,15)17-10-4(11)2-3-5(10)12/h2-3,11-12H,1H3
InChIKeyZOGVHAMJVRKENX-UHFFFAOYSA-N
MW287.20 g/mol
LogP-0.58
Rot. Bonds4

About methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate

methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (PubChem CID 91076463) has the molecular formula C7H7F2NO7S and a molecular weight of 287.20 g/mol. Its IUPAC name is methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
PubChem CID91076463
Molecular FormulaC7H7F2NO7S
Molecular Weight287.20 g/mol
Exact Mass286.99
IUPAC Namemethyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C7H7F2NO7S/c1-16-6(13)7(8,9)18(14,15)17-10-4(11)2-3-5(10)12/h2-3,11-12H,1H3
InChIKeyZOGVHAMJVRKENX-UHFFFAOYSA-N
XLogP-0.58
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (CID 91076463) is methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is COC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The InChIKey is ZOGVHAMJVRKENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO7S/c1-16-6(13)7(8,9)18(14,15)17-10-4(11)2-3-5(10)12/h2-3,11-12H,1H3.
What are the key properties of methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate has a molecular weight of 287.20 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 91076463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).