4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate

C13H17NO5S — CID 19027043

IUPAC4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCN1COc2ccccc2C1=O
InChIInChI=1S/C13H17NO5S/c1-20(16,17)19-9-5-4-8-14-10-18-12-7-3-2-6-11(12)13(14)15/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyGWEOFDIYFKZSRI-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.24
Rot. Bonds6

About 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate

4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate (PubChem CID 19027043) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
PubChem CID19027043
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCN1COc2ccccc2C1=O
InChIInChI=1S/C13H17NO5S/c1-20(16,17)19-9-5-4-8-14-10-18-12-7-3-2-6-11(12)13(14)15/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyGWEOFDIYFKZSRI-UHFFFAOYSA-N
XLogP1.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate?
The IUPAC name of 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate (CID 19027043) is 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate.
What is the SMILES notation for 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate?
The canonical SMILES for 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate is CS(=O)(=O)OCCCCN1COc2ccccc2C1=O.
What is the InChIKey of 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate?
The InChIKey is GWEOFDIYFKZSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-20(16,17)19-9-5-4-8-14-10-18-12-7-3-2-6-11(12)13(14)15/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate?
4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate has a molecular weight of 299.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate is sourced from PubChem (CID 19027043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).