(13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate

C17H8F4N2O9S — CID 58282177

IUPAC(13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1O)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)CO)C3=O
InChIInChI=1S/C17H8F4N2O9S/c18-16(19,5-24)17(20,21)33(30,31)32-23-14(27)8-3-1-6-10-7(13(26)22(29)12(6)25)2-4-9(11(8)10)15(23)28/h1-4,24,29H,5H2
InChIKeyCRVZQCJTLVNYRI-UHFFFAOYSA-N
MW492.32 g/mol
LogP0.90
Rot. Bonds5

About (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate

(13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate (PubChem CID 58282177) has the molecular formula C17H8F4N2O9S and a molecular weight of 492.32 g/mol. Its IUPAC name is (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
PubChem CID58282177
Molecular FormulaC17H8F4N2O9S
Molecular Weight492.32 g/mol
Exact Mass491.99
IUPAC Name(13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1O)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)CO)C3=O
InChIInChI=1S/C17H8F4N2O9S/c18-16(19,5-24)17(20,21)33(30,31)32-23-14(27)8-3-1-6-10-7(13(26)22(29)12(6)25)2-4-9(11(8)10)15(23)28/h1-4,24,29H,5H2
InChIKeyCRVZQCJTLVNYRI-UHFFFAOYSA-N
XLogP0.90
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
The IUPAC name of (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate (CID 58282177) is (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate.
What is the SMILES notation for (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
The canonical SMILES for (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate is O=C1c2ccc3c4c(ccc(c24)C(=O)N1O)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)CO)C3=O.
What is the InChIKey of (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
The InChIKey is CRVZQCJTLVNYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4N2O9S/c18-16(19,5-24)17(20,21)33(30,31)32-23-14(27)8-3-1-6-10-7(13(26)22(29)12(6)25)2-4-9(11(8)10)15(23)28/h1-4,24,29H,5H2.
What are the key properties of (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
(13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate has a molecular weight of 492.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13-hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 58282177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).