(3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate

C16H15F3N2O9S — CID 123804781

IUPAC(3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(O)c2O)C(F)C(F)(F)CCO
InChIInChI=1S/C16H15F3N2O9S/c17-15(16(18,19)3-4-22)31(28,29)30-21-13(25)9-5-1-2-6(10(9)14(21)26)8-7(5)11(23)20(27)12(8)24/h1-2,5-6,15,22-27H,3-4H2
InChIKeyYGBFMSFDPHTHSL-UHFFFAOYSA-N
MW468.36 g/mol
LogP0.57
Rot. Bonds6

About (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate

(3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate (PubChem CID 123804781) has the molecular formula C16H15F3N2O9S and a molecular weight of 468.36 g/mol. Its IUPAC name is (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name(3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate
PubChem CID123804781
Molecular FormulaC16H15F3N2O9S
Molecular Weight468.36 g/mol
Exact Mass468.05
IUPAC Name(3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(O)c2O)C(F)C(F)(F)CCO
InChIInChI=1S/C16H15F3N2O9S/c17-15(16(18,19)3-4-22)31(28,29)30-21-13(25)9-5-1-2-6(10(9)14(21)26)8-7(5)11(23)20(27)12(8)24/h1-2,5-6,15,22-27H,3-4H2
InChIKeyYGBFMSFDPHTHSL-UHFFFAOYSA-N
XLogP0.57
TPSA174.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500468.36
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate?
The IUPAC name of (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate (CID 123804781) is (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate?
The canonical SMILES for (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(O)c2O)C(F)C(F)(F)CCO.
What is the InChIKey of (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate?
The InChIKey is YGBFMSFDPHTHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O9S/c17-15(16(18,19)3-4-22)31(28,29)30-21-13(25)9-5-1-2-6(10(9)14(21)26)8-7(5)11(23)20(27)12(8)24/h1-2,5-6,15,22-27H,3-4H2.
What are the key properties of (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate?
(3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate has a molecular weight of 468.36 g/mol, XLogP of 0.57, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,9,10,11-pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 123804781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).