(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

C12H10F9NO6S — CID 90800565

IUPAC(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F9NO6S/c13-9(14,15)10(16,17)27-11(18,19)12(20,21)29(25,26)28-22-7(23)5-3-1-2-4-6(5)8(22)24/h23-24H,1-4H2
InChIKeyIQAMYWPQTFEICB-UHFFFAOYSA-N
MW467.26 g/mol
LogP2.89
Rot. Bonds6

About (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (PubChem CID 90800565) has the molecular formula C12H10F9NO6S and a molecular weight of 467.26 g/mol. Its IUPAC name is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
PubChem CID90800565
Molecular FormulaC12H10F9NO6S
Molecular Weight467.26 g/mol
Exact Mass467.01
IUPAC Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F9NO6S/c13-9(14,15)10(16,17)27-11(18,19)12(20,21)29(25,26)28-22-7(23)5-3-1-2-4-6(5)8(22)24/h23-24H,1-4H2
InChIKeyIQAMYWPQTFEICB-UHFFFAOYSA-N
XLogP2.89
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The IUPAC name of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (CID 90800565) is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.
What is the SMILES notation for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The canonical SMILES for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The InChIKey is IQAMYWPQTFEICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO6S/c13-9(14,15)10(16,17)27-11(18,19)12(20,21)29(25,26)28-22-7(23)5-3-1-2-4-6(5)8(22)24/h23-24H,1-4H2.
What are the key properties of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate has a molecular weight of 467.26 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 90800565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).