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

C9H9F2NO7S — CID 90919224

IUPACcyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
SMILESO=C(OC1CC1)C(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C9H9F2NO7S/c10-9(11,8(15)18-5-1-2-5)20(16,17)19-12-6(13)3-4-7(12)14/h3-5,13-14H,1-2H2
InChIKeyWNSCKQDZQMWXQO-UHFFFAOYSA-N
MW313.23 g/mol
LogP-0.04
Rot. Bonds5

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

cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (PubChem CID 90919224) has the molecular formula C9H9F2NO7S and a molecular weight of 313.23 g/mol. Its IUPAC name is cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Namecyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
PubChem CID90919224
Molecular FormulaC9H9F2NO7S
Molecular Weight313.23 g/mol
Exact Mass313.01
IUPAC Namecyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
SMILESO=C(OC1CC1)C(F)(F)S(=O)(=O)On1c(O)ccc1O
InChIInChI=1S/C9H9F2NO7S/c10-9(11,8(15)18-5-1-2-5)20(16,17)19-12-6(13)3-4-7(12)14/h3-5,13-14H,1-2H2
InChIKeyWNSCKQDZQMWXQO-UHFFFAOYSA-N
XLogP-0.04
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 5-0.04
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) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54159390
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfonate
CID 54270690
Icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90910392
Cyclooctyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91055735
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) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 91245114
[3-[2-(2,5-Dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 123281663
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
CID 123435068
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfinate
CID 123539093

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (CID 90919224) is cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is O=C(OC1CC1)C(F)(F)S(=O)(=O)On1c(O)ccc1O.
What is the InChIKey of cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
The InChIKey is WNSCKQDZQMWXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO7S/c10-9(11,8(15)18-5-1-2-5)20(16,17)19-12-6(13)3-4-7(12)14/h3-5,13-14H,1-2H2.
What are the key properties of cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?
cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate has a molecular weight of 313.23 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 90919224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).