3-methyl-1H-azepine-2-sulfonic acid

C7H9NO3S — CID 141112795

IUPAC3-methyl-1H-azepine-2-sulfonic acid
SMILESCC1=C(S(=O)(=O)O)NC=CC=C1
InChIInChI=1S/C7H9NO3S/c1-6-4-2-3-5-8-7(6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11)
InChIKeyGCTOYDQXRHCDOP-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.78
Rot. Bonds1

About 3-methyl-1H-azepine-2-sulfonic acid

3-methyl-1H-azepine-2-sulfonic acid (PubChem CID 141112795) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-methyl-1H-azepine-2-sulfonic acid.

Molecular Properties

Compound Name3-methyl-1H-azepine-2-sulfonic acid
PubChem CID141112795
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name3-methyl-1H-azepine-2-sulfonic acid
SMILESCC1=C(S(=O)(=O)O)NC=CC=C1
InChIInChI=1S/C7H9NO3S/c1-6-4-2-3-5-8-7(6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11)
InChIKeyGCTOYDQXRHCDOP-UHFFFAOYSA-N
XLogP0.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.78
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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Related Compounds

2-methyl-1H-pyridine-2-sulfonic acid
CID 53429556
1H-azepin-3-ylmethanesulfonic acid
CID 152403971
2-(1H-azepin-4-yl)ethanesulfonic acid
CID 163834650
1H-azepine-2-sulfonic acid;hydron
CID 174476176
5-Methyl-1,2-dihydropyridine-2-sulfonic acid
CID 5246588

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-azepine-2-sulfonic acid?
The IUPAC name of 3-methyl-1H-azepine-2-sulfonic acid (CID 141112795) is 3-methyl-1H-azepine-2-sulfonic acid.
What is the SMILES notation for 3-methyl-1H-azepine-2-sulfonic acid?
The canonical SMILES for 3-methyl-1H-azepine-2-sulfonic acid is CC1=C(S(=O)(=O)O)NC=CC=C1.
What is the InChIKey of 3-methyl-1H-azepine-2-sulfonic acid?
The InChIKey is GCTOYDQXRHCDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-6-4-2-3-5-8-7(6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11).
What are the key properties of 3-methyl-1H-azepine-2-sulfonic acid?
3-methyl-1H-azepine-2-sulfonic acid has a molecular weight of 187.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-azepine-2-sulfonic acid is sourced from PubChem (CID 141112795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).