4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid

C23H28O3S — CID 6439761

About 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid

4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid (PubChem CID 6439761) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
• PubChem CID: 6439761
• Molecular Formula: C23H28O3S
• Molecular Weight: 384.54 g/mol
• Exact Mass: 384.18
• IUPAC Name: 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
• SMILES: C/C(=C/c1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H28O3S/c1-16(14-17-6-9-19(10-7-17)27(24,25)26)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,24,25,26)/b16-14-
• InChIKey: VWVGKHOFUUQHON-PEZBUJJGSA-N
• XLogP: 5.84
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid?

The IUPAC name of 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid (CID 6439761) is 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid.

What is the SMILES notation for 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid?

The canonical SMILES for 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid is C/C(=C/c1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid?

The InChIKey is VWVGKHOFUUQHON-PEZBUJJGSA-N. The full InChI is InChI=1S/C23H28O3S/c1-16(14-17-6-9-19(10-7-17)27(24,25)26)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,24,25,26)/b16-14-.

What are the key properties of 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid?

4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid has a molecular weight of 384.54 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 6439761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).