1H-azepine-2-sulfonic acid;hydron

C6H8NO3S+ — CID 174476176

IUPAC1H-azepine-2-sulfonic acid;hydron
SMILESO=S(=O)(O)C1=CC=CC=CN1.[H+]
InChIInChI=1S/C6H7NO3S/c8-11(9,10)6-4-2-1-3-5-7-6/h1-5,7H,(H,8,9,10)/p+1
InChIKeyQSBFNMNORVVDHC-UHFFFAOYSA-O
MW174.20 g/mol
LogP0.50
Rot. Bonds1

About 1H-azepine-2-sulfonic acid;hydron

1H-azepine-2-sulfonic acid;hydron (PubChem CID 174476176) has the molecular formula C6H8NO3S+ and a molecular weight of 174.20 g/mol. Its IUPAC name is 1H-azepine-2-sulfonic acid;hydron.

Molecular Properties

Compound Name1H-azepine-2-sulfonic acid;hydron
PubChem CID174476176
Molecular FormulaC6H8NO3S+
Molecular Weight174.20 g/mol
Exact Mass174.02
IUPAC Name1H-azepine-2-sulfonic acid;hydron
SMILESO=S(=O)(O)C1=CC=CC=CN1.[H+]
InChIInChI=1S/C6H7NO3S/c8-11(9,10)6-4-2-1-3-5-7-6/h1-5,7H,(H,8,9,10)/p+1
InChIKeyQSBFNMNORVVDHC-UHFFFAOYSA-O
XLogP0.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.50
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 1H-azepine-2-sulfonic acid;hydron?
The IUPAC name of 1H-azepine-2-sulfonic acid;hydron (CID 174476176) is 1H-azepine-2-sulfonic acid;hydron.
What is the SMILES notation for 1H-azepine-2-sulfonic acid;hydron?
The canonical SMILES for 1H-azepine-2-sulfonic acid;hydron is O=S(=O)(O)C1=CC=CC=CN1.[H+].
What is the InChIKey of 1H-azepine-2-sulfonic acid;hydron?
The InChIKey is QSBFNMNORVVDHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7NO3S/c8-11(9,10)6-4-2-1-3-5-7-6/h1-5,7H,(H,8,9,10)/p+1.
What are the key properties of 1H-azepine-2-sulfonic acid;hydron?
1H-azepine-2-sulfonic acid;hydron has a molecular weight of 174.20 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine-2-sulfonic acid;hydron is sourced from PubChem (CID 174476176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).