2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid

C10H13NO4S — CID 167261746

IUPAC2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid
SMILESO=S(=O)(O)C1CCc2ccccc2NC1O
InChIInChI=1S/C10H13NO4S/c12-10-9(16(13,14)15)6-5-7-3-1-2-4-8(7)11-10/h1-4,9-12H,5-6H2,(H,13,14,15)
InChIKeyDIQMWMCRTQUKTF-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.62
Rot. Bonds1

About 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid

2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid (PubChem CID 167261746) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid
PubChem CID167261746
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid
SMILESO=S(=O)(O)C1CCc2ccccc2NC1O
InChIInChI=1S/C10H13NO4S/c12-10-9(16(13,14)15)6-5-7-3-1-2-4-8(7)11-10/h1-4,9-12H,5-6H2,(H,13,14,15)
InChIKeyDIQMWMCRTQUKTF-UHFFFAOYSA-N
XLogP0.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
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 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid?
The IUPAC name of 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid (CID 167261746) is 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid.
What is the SMILES notation for 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid?
The canonical SMILES for 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid is O=S(=O)(O)C1CCc2ccccc2NC1O.
What is the InChIKey of 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid?
The InChIKey is DIQMWMCRTQUKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-10-9(16(13,14)15)6-5-7-3-1-2-4-8(7)11-10/h1-4,9-12H,5-6H2,(H,13,14,15).
What are the key properties of 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid?
2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid is sourced from PubChem (CID 167261746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).