(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

C13H15F4NO6S — CID 91144629

IUPAC(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C13H15F4NO6S/c14-12(15,8-4-7-3-6(8)5-9(7)19)13(16,17)25(22,23)24-18-10(20)1-2-11(18)21/h1-2,6-9,19-21H,3-5H2
InChIKeyDBYWBMHHQVQYKQ-UHFFFAOYSA-N
MW389.32 g/mol
LogP1.29
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (PubChem CID 91144629) has the molecular formula C13H15F4NO6S and a molecular weight of 389.32 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
PubChem CID91144629
Molecular FormulaC13H15F4NO6S
Molecular Weight389.32 g/mol
Exact Mass389.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C13H15F4NO6S/c14-12(15,8-4-7-3-6(8)5-9(7)19)13(16,17)25(22,23)24-18-10(20)1-2-11(18)21/h1-2,6-9,19-21H,3-5H2
InChIKeyDBYWBMHHQVQYKQ-UHFFFAOYSA-N
XLogP1.29
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.29
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) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 90800471
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 90928570
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 91394827
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 91438951

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (CID 91144629) is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1CC2O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The InChIKey is DBYWBMHHQVQYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO6S/c14-12(15,8-4-7-3-6(8)5-9(7)19)13(16,17)25(22,23)24-18-10(20)1-2-11(18)21/h1-2,6-9,19-21H,3-5H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate has a molecular weight of 389.32 g/mol, XLogP of 1.29, 5 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-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is sourced from PubChem (CID 91144629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).