4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid

C17H17NO5S — CID 88722162

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CNCCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C17H17NO5S/c19-24(20,21)13-3-1-11(2-4-13)15-9-18-6-5-12-7-16-17(8-14(12)15)23-10-22-16/h1-4,7-8,15,18H,5-6,9-10H2,(H,19,20,21)
InChIKeyRDOMFHYMCMKUGH-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.94
Rot. Bonds2

About 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid

4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid (PubChem CID 88722162) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid
PubChem CID88722162
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CNCCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C17H17NO5S/c19-24(20,21)13-3-1-11(2-4-13)15-9-18-6-5-12-7-16-17(8-14(12)15)23-10-22-16/h1-4,7-8,15,18H,5-6,9-10H2,(H,19,20,21)
InChIKeyRDOMFHYMCMKUGH-UHFFFAOYSA-N
XLogP1.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid (CID 88722162) is 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C2CNCCc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid?
The InChIKey is RDOMFHYMCMKUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-24(20,21)13-3-1-11(2-4-13)15-9-18-6-5-12-7-16-17(8-14(12)15)23-10-22-16/h1-4,7-8,15,18H,5-6,9-10H2,(H,19,20,21).
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid?
4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid has a molecular weight of 347.39 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl)benzenesulfonic acid is sourced from PubChem (CID 88722162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).