(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate

C18H17F4NO5S — CID 123504529

IUPAC(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
SMILESC=CC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C18H17F4NO5S/c1-2-17(19,20)18(21,22)29(26,27)28-23-15(24)13-9-6-10(14(13)16(23)25)12-8-4-3-7(5-8)11(9)12/h2-4,7-12,24-25H,1,5-6H2
InChIKeyREGRVVZYFDZBBW-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.09
Rot. Bonds5

About (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate

(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate (PubChem CID 123504529) has the molecular formula C18H17F4NO5S and a molecular weight of 435.40 g/mol. Its IUPAC name is (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate.

Molecular Properties

Compound Name(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
PubChem CID123504529
Molecular FormulaC18H17F4NO5S
Molecular Weight435.40 g/mol
Exact Mass435.08
IUPAC Name(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
SMILESC=CC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C18H17F4NO5S/c1-2-17(19,20)18(21,22)29(26,27)28-23-15(24)13-9-6-10(14(13)16(23)25)12-8-4-3-7(5-8)11(9)12/h2-4,7-12,24-25H,1,5-6H2
InChIKeyREGRVVZYFDZBBW-UHFFFAOYSA-N
XLogP3.09
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
The IUPAC name of (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate (CID 123504529) is (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate.
What is the SMILES notation for (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
The canonical SMILES for (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate is C=CC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1CC2C2C3C=CC(C3)C12.
What is the InChIKey of (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
The InChIKey is REGRVVZYFDZBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO5S/c1-2-17(19,20)18(21,22)29(26,27)28-23-15(24)13-9-6-10(14(13)16(23)25)12-8-4-3-7(5-8)11(9)12/h2-4,7-12,24-25H,1,5-6H2.
What are the key properties of (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate has a molecular weight of 435.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate is sourced from PubChem (CID 123504529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).