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

C18H21F4NO5S — CID 90774955

IUPAC(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H21F4NO5S/c19-17(20,18(21,22)29(26,27)28-23-13(24)3-4-14(23)25)12-7-10-6-11(12)16-9-2-1-8(5-9)15(10)16/h3-4,8-12,15-16,24-25H,1-2,5-7H2
InChIKeyUSEBTUIJMLZUCH-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.20
Rot. Bonds5

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

(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 90774955) has the molecular formula C18H21F4NO5S and a molecular weight of 439.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(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-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID90774955
Molecular FormulaC18H21F4NO5S
Molecular Weight439.43 g/mol
Exact Mass439.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H21F4NO5S/c19-17(20,18(21,22)29(26,27)28-23-13(24)3-4-14(23)25)12-7-10-6-11(12)16-9-2-1-8(5-9)15(10)16/h3-4,8-12,15-16,24-25H,1-2,5-7H2
InChIKeyUSEBTUIJMLZUCH-UHFFFAOYSA-N
XLogP3.20
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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) 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) 2-(14-bicyclo[11.2.2]heptadecanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 91029642
(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) (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) 1,1,2,2-tetrafluoro-2-(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-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 90774955) is (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(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-(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-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is USEBTUIJMLZUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4NO5S/c19-17(20,18(21,22)29(26,27)28-23-13(24)3-4-14(23)25)12-7-10-6-11(12)16-9-2-1-8(5-9)15(10)16/h3-4,8-12,15-16,24-25H,1-2,5-7H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
(2,5-dihydroxypyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 439.43 g/mol, XLogP of 3.20, 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-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 90774955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).