4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride

C₂₂H₄₀ClNO₂S — CID 154210475

About 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride

4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 154210475) has the molecular formula C₂₂H₄₀ClNO₂S and a molecular weight of 418.09 g/mol. Its IUPAC name is 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

• Compound Name: 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride
• PubChem CID: 154210475
• Molecular Formula: C₂₂H₄₀ClNO₂S
• Molecular Weight: 418.09 g/mol
• Exact Mass: 417.25
• IUPAC Name: 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride
• SMILES: CCCCCCCCCCCCCCCCC1(N)C=CC(S(=O)(=O)Cl)=CC1
• InChI: InChI=1S/C22H40ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)19-16-21(17-20-22)27(23,25)26/h16-17,19H,2-15,18,20,24H2,1H3
• InChIKey: NFHGHAKOMGRQKJ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.09
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?

The IUPAC name of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride (CID 154210475) is 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride.

What is the SMILES notation for 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?

The canonical SMILES for 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride is CCCCCCCCCCCCCCCCC1(N)C=CC(S(=O)(=O)Cl)=CC1.

What is the InChIKey of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?

The InChIKey is NFHGHAKOMGRQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)19-16-21(17-20-22)27(23,25)26/h16-17,19H,2-15,18,20,24H2,1H3.

What are the key properties of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?

4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 418.09 g/mol, XLogP of 6.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 154210475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154210475 — identifiers, structure, computed properties (public domain)

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