(2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C8H4F9NO5S — CID 54159390

IUPAC(2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F9NO5S/c9-5(10,7(13,14)15)6(11,12)8(16,17)24(21,22)23-18-3(19)1-2-4(18)20/h1-2,19-20H
InChIKeyONIYWSFTGVRFTE-UHFFFAOYSA-N
MW397.17 g/mol
LogP2.08
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 54159390) has the molecular formula C8H4F9NO5S and a molecular weight of 397.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID54159390
Molecular FormulaC8H4F9NO5S
Molecular Weight397.17 g/mol
Exact Mass396.97
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F9NO5S/c9-5(10,7(13,14)15)6(11,12)8(16,17)24(21,22)23-18-3(19)1-2-4(18)20/h1-2,19-20H
InChIKeyONIYWSFTGVRFTE-UHFFFAOYSA-N
XLogP2.08
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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
(2,5-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
2-(2,5-Dihydroxypyrrol-1-yl)ethanesulfonyl fluoride
CID 91058313
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) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 91224917

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 54159390) is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ONIYWSFTGVRFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F9NO5S/c9-5(10,7(13,14)15)6(11,12)8(16,17)24(21,22)23-18-3(19)1-2-4(18)20/h1-2,19-20H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2,5-dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 397.17 g/mol, XLogP of 2.08, 5 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) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 54159390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).