(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate

C8H9F4NO6S — CID 123435068

IUPAC(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)CCO
InChIInChI=1S/C8H9F4NO6S/c9-7(10,3-4-14)8(11,12)20(17,18)19-13-5(15)1-2-6(13)16/h1-2,14-16H,3-4H2
InChIKeyHKWCMJFYIBOERZ-UHFFFAOYSA-N
MW323.22 g/mol
LogP0.27
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate

(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate (PubChem CID 123435068) has the molecular formula C8H9F4NO6S and a molecular weight of 323.22 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
PubChem CID123435068
Molecular FormulaC8H9F4NO6S
Molecular Weight323.22 g/mol
Exact Mass323.01
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)CCO
InChIInChI=1S/C8H9F4NO6S/c9-7(10,3-4-14)8(11,12)20(17,18)19-13-5(15)1-2-6(13)16/h1-2,14-16H,3-4H2
InChIKeyHKWCMJFYIBOERZ-UHFFFAOYSA-N
XLogP0.27
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
1-(Trifluoromethylsulfinyl)pyrrole-2,5-diol
CID 91418910
(2,5-Dihydroxypyrrol-1-yl) trifluoromethyl sulfite
CID 91452689
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfinate
CID 123539093
(2,5-Dihydroxypyrrol-1-yl) 3,3,3-trifluoropropyl carbonate
CID 123583646

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate (CID 123435068) is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)CCO.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
The InChIKey is HKWCMJFYIBOERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4NO6S/c9-7(10,3-4-14)8(11,12)20(17,18)19-13-5(15)1-2-6(13)16/h1-2,14-16H,3-4H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate has a molecular weight of 323.22 g/mol, XLogP of 0.27, 6 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) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 123435068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).