(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C24H33ClFNO4S2 — CID 54581748

About (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 54581748) has the molecular formula C24H33ClFNO4S2 and a molecular weight of 518.12 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 54581748
• Molecular Formula: C24H33ClFNO4S2
• Molecular Weight: 518.12 g/mol
• Exact Mass: 517.15
• IUPAC Name: (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc(Cl)cc1F)C(=O)O
• InChI: InChI=1S/C24H33ClFNO4S2/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-32-16-22(24(28)29)27-33(30,31)23-12-11-20(25)15-21(23)26/h7,9,11-13,15,22,27H,5-6,8,10,14,16H2,1-4H3,(H,28,29)/b18-9+,19-13+/t22-/m0/s1
• InChIKey: XQZQYDQNAHFFJL-CCQZMSTDSA-N
• XLogP: 6.36
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.12
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 54581748) is (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc(Cl)cc1F)C(=O)O.

What is the InChIKey of (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is XQZQYDQNAHFFJL-CCQZMSTDSA-N. The full InChI is InChI=1S/C24H33ClFNO4S2/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-32-16-22(24(28)29)27-33(30,31)23-12-11-20(25)15-21(23)26/h7,9,11-13,15,22,27H,5-6,8,10,14,16H2,1-4H3,(H,28,29)/b18-9+,19-13+/t22-/m0/s1.

What are the key properties of (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 518.12 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 54581748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).