(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C18H21F6NO5S — CID 91251514

IUPAC(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H21F6NO5S/c19-16(20,13-8-9-5-6-10(13)7-9)17(21,22)18(23,24)31(28,29)30-25-14(26)11-3-1-2-4-12(11)15(25)27/h9-10,13,26-27H,1-8H2
InChIKeyZOGWLQORJYQNDE-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.84
Rot. Bonds6

About (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 91251514) has the molecular formula C18H21F6NO5S and a molecular weight of 477.42 g/mol. Its IUPAC name is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID91251514
Molecular FormulaC18H21F6NO5S
Molecular Weight477.42 g/mol
Exact Mass477.10
IUPAC Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H21F6NO5S/c19-16(20,13-8-9-5-6-10(13)7-9)17(21,22)18(23,24)31(28,29)30-25-14(26)11-3-1-2-4-12(11)15(25)27/h9-10,13,26-27H,1-8H2
InChIKeyZOGWLQORJYQNDE-UHFFFAOYSA-N
XLogP3.84
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 91251514) is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is O=S(=O)(On1c(O)c2c(c1O)CCCC2)C(F)(F)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is ZOGWLQORJYQNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO5S/c19-16(20,13-8-9-5-6-10(13)7-9)17(21,22)18(23,24)31(28,29)30-25-14(26)11-3-1-2-4-12(11)15(25)27/h9-10,13,26-27H,1-8H2.
What are the key properties of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 477.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 91251514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).