4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine

C26H42BNO5S — CID 53216517

About 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine

4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine (PubChem CID 53216517) has the molecular formula C26H42BNO5S and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine
• PubChem CID: 53216517
• Molecular Formula: C26H42BNO5S
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.29
• IUPAC Name: 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine
• SMILES: C=CCCCCCC[C@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C19H34BNO2.C7H8O3S/c1-5-6-7-8-9-10-11-17(21)20-22-16-13-14-12-15(18(14,2)3)19(16,4)23-20;1-6-2-4-7(5-3-6)11(8,9)10/h5,14-17H,1,6-13,21H2,2-4H3;2-5H,1H3,(H,8,9,10)/t14-,15-,16+,17-,19-;/m0./s1
• InChIKey: ALIFRNHEWRXUKR-KTZYUNSISA-N
• XLogP: 5.35
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine?

The IUPAC name of 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine (CID 53216517) is 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine.

What is the SMILES notation for 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine?

The canonical SMILES for 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine is C=CCCCCCC[C@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine?

The InChIKey is ALIFRNHEWRXUKR-KTZYUNSISA-N. The full InChI is InChI=1S/C19H34BNO2.C7H8O3S/c1-5-6-7-8-9-10-11-17(21)20-22-16-13-14-12-15(18(14,2)3)19(16,4)23-20;1-6-2-4-7(5-3-6)11(8,9)10/h5,14-17H,1,6-13,21H2,2-4H3;2-5H,1H3,(H,8,9,10)/t14-,15-,16+,17-,19-;/m0./s1.

What are the key properties of 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine?

4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine has a molecular weight of 491.50 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine is sourced from PubChem (CID 53216517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).