4,1-benzoxazepine;methanesulfonic acid

C10H11NO4S — CID 162337814

IUPAC4,1-benzoxazepine;methanesulfonic acid
SMILESC1=COC=c2ccccc2=N1.CS(=O)(=O)O
InChIInChI=1S/C9H7NO.CH4O3S/c1-2-4-9-8(3-1)7-11-6-5-10-9;1-5(2,3)4/h1-7H;1H3,(H,2,3,4)
InChIKeyMTFYZJRYBXALEO-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.05
Rot. Bonds

About 4,1-benzoxazepine;methanesulfonic acid

4,1-benzoxazepine;methanesulfonic acid (PubChem CID 162337814) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4,1-benzoxazepine;methanesulfonic acid.

Molecular Properties

Compound Name4,1-benzoxazepine;methanesulfonic acid
PubChem CID162337814
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name4,1-benzoxazepine;methanesulfonic acid
SMILESC1=COC=c2ccccc2=N1.CS(=O)(=O)O
InChIInChI=1S/C9H7NO.CH4O3S/c1-2-4-9-8(3-1)7-11-6-5-10-9;1-5(2,3)4/h1-7H;1H3,(H,2,3,4)
InChIKeyMTFYZJRYBXALEO-UHFFFAOYSA-N
XLogP0.05
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,1-benzoxazepine;methanesulfonic acid?
The IUPAC name of 4,1-benzoxazepine;methanesulfonic acid (CID 162337814) is 4,1-benzoxazepine;methanesulfonic acid.
What is the SMILES notation for 4,1-benzoxazepine;methanesulfonic acid?
The canonical SMILES for 4,1-benzoxazepine;methanesulfonic acid is C1=COC=c2ccccc2=N1.CS(=O)(=O)O.
What is the InChIKey of 4,1-benzoxazepine;methanesulfonic acid?
The InChIKey is MTFYZJRYBXALEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.CH4O3S/c1-2-4-9-8(3-1)7-11-6-5-10-9;1-5(2,3)4/h1-7H;1H3,(H,2,3,4).
What are the key properties of 4,1-benzoxazepine;methanesulfonic acid?
4,1-benzoxazepine;methanesulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,1-benzoxazepine;methanesulfonic acid is sourced from PubChem (CID 162337814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).