2-(1H-azepin-4-yl)ethanesulfonic acid

C8H11NO3S — CID 163834650

IUPAC2-(1H-azepin-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1=CC=CNC=C1
InChIInChI=1S/C8H11NO3S/c10-13(11,12)7-4-8-2-1-5-9-6-3-8/h1-3,5-6,9H,4,7H2,(H,10,11,12)
InChIKeyOGRJWXMKLAKVSL-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.82
Rot. Bonds3

About 2-(1H-azepin-4-yl)ethanesulfonic acid

2-(1H-azepin-4-yl)ethanesulfonic acid (PubChem CID 163834650) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(1H-azepin-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1H-azepin-4-yl)ethanesulfonic acid
PubChem CID163834650
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-(1H-azepin-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1=CC=CNC=C1
InChIInChI=1S/C8H11NO3S/c10-13(11,12)7-4-8-2-1-5-9-6-3-8/h1-3,5-6,9H,4,7H2,(H,10,11,12)
InChIKeyOGRJWXMKLAKVSL-UHFFFAOYSA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(1H-azepin-4-yl)ethanesulfonic acid?
The IUPAC name of 2-(1H-azepin-4-yl)ethanesulfonic acid (CID 163834650) is 2-(1H-azepin-4-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1H-azepin-4-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1H-azepin-4-yl)ethanesulfonic acid is O=S(=O)(O)CCC1=CC=CNC=C1.
What is the InChIKey of 2-(1H-azepin-4-yl)ethanesulfonic acid?
The InChIKey is OGRJWXMKLAKVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c10-13(11,12)7-4-8-2-1-5-9-6-3-8/h1-3,5-6,9H,4,7H2,(H,10,11,12).
What are the key properties of 2-(1H-azepin-4-yl)ethanesulfonic acid?
2-(1H-azepin-4-yl)ethanesulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-azepin-4-yl)ethanesulfonic acid is sourced from PubChem (CID 163834650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).