(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate

C16H14FNO5S — CID 87518044

IUPAC(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate
SMILESCC1(C)OC(=O)Nc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C16H14FNO5S/c1-16(2)13-9-11(5-8-14(13)18-15(19)22-16)23-24(20,21)12-6-3-10(17)4-7-12/h3-9H,1-2H3,(H,18,19)
InChIKeyDVRROAGWRMXPHE-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.39
Rot. Bonds3

About (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate

(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate (PubChem CID 87518044) has the molecular formula C16H14FNO5S and a molecular weight of 351.36 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate
PubChem CID87518044
Molecular FormulaC16H14FNO5S
Molecular Weight351.36 g/mol
Exact Mass351.06
IUPAC Name(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate
SMILESCC1(C)OC(=O)Nc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C16H14FNO5S/c1-16(2)13-9-11(5-8-14(13)18-15(19)22-16)23-24(20,21)12-6-3-10(17)4-7-12/h3-9H,1-2H3,(H,18,19)
InChIKeyDVRROAGWRMXPHE-UHFFFAOYSA-N
XLogP3.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate?
The IUPAC name of (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate (CID 87518044) is (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate?
The canonical SMILES for (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate is CC1(C)OC(=O)Nc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate?
The InChIKey is DVRROAGWRMXPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5S/c1-16(2)13-9-11(5-8-14(13)18-15(19)22-16)23-24(20,21)12-6-3-10(17)4-7-12/h3-9H,1-2H3,(H,18,19).
What are the key properties of (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate?
(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate has a molecular weight of 351.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 87518044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).