(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate

C16H14BrNO6S — CID 47027372

IUPAC(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C16H14BrNO6S/c1-9-3-4-12(14(5-9)22-2)24-25(20,21)15-7-13-11(6-10(15)17)18-16(19)8-23-13/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyCINWZNDNBYGEGF-UHFFFAOYSA-N
MW428.26 g/mol
LogP2.86
Rot. Bonds4

About (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate

(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate (PubChem CID 47027372) has the molecular formula C16H14BrNO6S and a molecular weight of 428.26 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate
PubChem CID47027372
Molecular FormulaC16H14BrNO6S
Molecular Weight428.26 g/mol
Exact Mass426.97
IUPAC Name(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C16H14BrNO6S/c1-9-3-4-12(14(5-9)22-2)24-25(20,21)15-7-13-11(6-10(15)17)18-16(19)8-23-13/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyCINWZNDNBYGEGF-UHFFFAOYSA-N
XLogP2.86
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The IUPAC name of (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate (CID 47027372) is (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate is COc1cc(C)ccc1OS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2.
What is the InChIKey of (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The InChIKey is CINWZNDNBYGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO6S/c1-9-3-4-12(14(5-9)22-2)24-25(20,21)15-7-13-11(6-10(15)17)18-16(19)8-23-13/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate has a molecular weight of 428.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate is sourced from PubChem (CID 47027372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).