(4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate

C16H15FN2O4S — CID 53364179

IUPAC(4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
SMILESO=C1NCCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O4S/c17-12-2-6-14(7-3-12)23-24(21,22)15-8-4-13(5-9-15)19-11-1-10-18-16(19)20/h2-9H,1,10-11H2,(H,18,20)
InChIKeyQVCHTACETVZXSS-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.51
Rot. Bonds4

About (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate

(4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate (PubChem CID 53364179) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
PubChem CID53364179
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name(4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
SMILESO=C1NCCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O4S/c17-12-2-6-14(7-3-12)23-24(21,22)15-8-4-13(5-9-15)19-11-1-10-18-16(19)20/h2-9H,1,10-11H2,(H,18,20)
InChIKeyQVCHTACETVZXSS-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
The IUPAC name of (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate (CID 53364179) is (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate.
What is the SMILES notation for (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
The canonical SMILES for (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate is O=C1NCCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
The InChIKey is QVCHTACETVZXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c17-12-2-6-14(7-3-12)23-24(21,22)15-8-4-13(5-9-15)19-11-1-10-18-16(19)20/h2-9H,1,10-11H2,(H,18,20).
What are the key properties of (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
(4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate has a molecular weight of 350.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate is sourced from PubChem (CID 53364179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).