(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C18H21F4NO6S — CID 91394827

IUPAC(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(CC3O)C21
InChIInChI=1S/C18H21F4NO6S/c19-17(20,18(21,22)30(27,28)29-23-13(25)1-2-14(23)26)11-5-7-3-9(11)16-10-4-8(15(7)16)6-12(10)24/h1-2,7-12,15-16,24-26H,3-6H2
InChIKeyCWBUQASVLYLARA-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.17
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 91394827) has the molecular formula C18H21F4NO6S and a molecular weight of 455.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID91394827
Molecular FormulaC18H21F4NO6S
Molecular Weight455.43 g/mol
Exact Mass455.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(CC3O)C21
InChIInChI=1S/C18H21F4NO6S/c19-17(20,18(21,22)30(27,28)29-23-13(25)1-2-14(23)26)11-5-7-3-9(11)16-10-4-8(15(7)16)6-12(10)24/h1-2,7-12,15-16,24-26H,3-6H2
InChIKeyCWBUQASVLYLARA-UHFFFAOYSA-N
XLogP2.17
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'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) 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-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 91144629
(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-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of (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) is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(CC3O)C21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is CWBUQASVLYLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4NO6S/c19-17(20,18(21,22)30(27,28)29-23-13(25)1-2-14(23)26)11-5-7-3-9(11)16-10-4-8(15(7)16)6-12(10)24/h1-2,7-12,15-16,24-26H,3-6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 455.43 g/mol, XLogP of 2.17, 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-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 91394827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).