(2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate

C23H35F4NO5S — CID 91029642

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CCCCCCCCCCCC1CC2
InChIInChI=1S/C23H35F4NO5S/c24-22(25,23(26,27)34(31,32)33-28-20(29)14-15-21(28)30)19-16-17-10-8-6-4-2-1-3-5-7-9-11-18(19)13-12-17/h14-15,17-19,29-30H,1-13,16H2
InChIKeyGWHUJTAISNFDLC-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.22
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate

(2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 91029642) has the molecular formula C23H35F4NO5S and a molecular weight of 513.59 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID91029642
Molecular FormulaC23H35F4NO5S
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CCCCCCCCCCCC1CC2
InChIInChI=1S/C23H35F4NO5S/c24-22(25,23(26,27)34(31,32)33-28-20(29)14-15-21(28)30)19-16-17-10-8-6-4-2-1-3-5-7-9-11-18(19)13-12-17/h14-15,17-19,29-30H,1-13,16H2
InChIKeyGWHUJTAISNFDLC-UHFFFAOYSA-N
XLogP6.22
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.22
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) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 90774955
(2,5-Dihydroxypyrrol-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 90800471
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 91245114
(2,5-Dihydroxypyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 54553674

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 91029642) is (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CCCCCCCCCCCC1CC2.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is GWHUJTAISNFDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F4NO5S/c24-22(25,23(26,27)34(31,32)33-28-20(29)14-15-21(28)30)19-16-17-10-8-6-4-2-1-3-5-7-9-11-18(19)13-12-17/h14-15,17-19,29-30H,1-13,16H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate?
(2,5-dihydroxypyrrol-1-yl) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 513.59 g/mol, XLogP of 6.22, 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) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 91029642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).