1H-azepin-2-yl methanesulfonate

C7H9NO3S — CID 162511151

IUPAC1H-azepin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1=CC=CC=CN1
InChIInChI=1S/C7H9NO3S/c1-12(9,10)11-7-5-3-2-4-6-8-7/h2-6,8H,1H3
InChIKeyNOCIFAODRNVWEH-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.48
Rot. Bonds2

About 1H-azepin-2-yl methanesulfonate

1H-azepin-2-yl methanesulfonate (PubChem CID 162511151) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 1H-azepin-2-yl methanesulfonate.

Molecular Properties

Compound Name1H-azepin-2-yl methanesulfonate
PubChem CID162511151
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name1H-azepin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1=CC=CC=CN1
InChIInChI=1S/C7H9NO3S/c1-12(9,10)11-7-5-3-2-4-6-8-7/h2-6,8H,1H3
InChIKeyNOCIFAODRNVWEH-UHFFFAOYSA-N
XLogP0.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.48
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 1H-azepin-2-yl methanesulfonate?
The IUPAC name of 1H-azepin-2-yl methanesulfonate (CID 162511151) is 1H-azepin-2-yl methanesulfonate.
What is the SMILES notation for 1H-azepin-2-yl methanesulfonate?
The canonical SMILES for 1H-azepin-2-yl methanesulfonate is CS(=O)(=O)OC1=CC=CC=CN1.
What is the InChIKey of 1H-azepin-2-yl methanesulfonate?
The InChIKey is NOCIFAODRNVWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-12(9,10)11-7-5-3-2-4-6-8-7/h2-6,8H,1H3.
What are the key properties of 1H-azepin-2-yl methanesulfonate?
1H-azepin-2-yl methanesulfonate has a molecular weight of 187.22 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepin-2-yl methanesulfonate is sourced from PubChem (CID 162511151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).