sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate

C126H251NaO3S — CID 172561045

About sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate

sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate (PubChem CID 172561045) has the molecular formula C126H251NaO3S and a molecular weight of 1869.45 g/mol. Its IUPAC name is sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate
• PubChem CID: 172561045
• Molecular Formula: C126H251NaO3S
• Molecular Weight: 1869.45 g/mol
• Exact Mass: 1867.91
• IUPAC Name: sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate
• SMILES: CCCCCCCCCCCCC1C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C1(CCCCCCCCCCCC)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C126H252O3S.Na/c1-11-21-31-41-51-61-71-81-91-101-111-121-122(112-102-92-82-72-62-52-42-32-22-12-2,113-103-93-83-73-63-53-43-33-23-13-3)123(114-104-94-84-74-64-54-44-34-24-14-4,115-105-95-85-75-65-55-45-35-25-15-5)124(116-106-96-86-76-66-56-46-36-26-16-6,117-107-97-87-77-67-57-47-37-27-17-7)125(118-108-98-88-78-68-58-48-38-28-18-8,119-109-99-89-79-69-59-49-39-29-19-9)126(121,130(127,128)129)120-110-100-90-80-70-60-50-40-30-20-10;/h121H,11-120H2,1-10H3,(H,127,128,129);/q;+1/p-1
• InChIKey: ANWYKQGMMJPRPS-UHFFFAOYSA-M
• XLogP: 43.96
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 111
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1869.45
LogP ≤ 5	43.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate?

The IUPAC name of sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate (CID 172561045) is sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate.

What is the SMILES notation for sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate?

The canonical SMILES for sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate is CCCCCCCCCCCCC1C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C1(CCCCCCCCCCCC)S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate?

The InChIKey is ANWYKQGMMJPRPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C126H252O3S.Na/c1-11-21-31-41-51-61-71-81-91-101-111-121-122(112-102-92-82-72-62-52-42-32-22-12-2,113-103-93-83-73-63-53-43-33-23-13-3)123(114-104-94-84-74-64-54-44-34-24-14-4,115-105-95-85-75-65-55-45-35-25-15-5)124(116-106-96-86-76-66-56-46-36-26-16-6,117-107-97-87-77-67-57-47-37-27-17-7)125(118-108-98-88-78-68-58-48-38-28-18-8,119-109-99-89-79-69-59-49-39-29-19-9)126(121,130(127,128)129)120-110-100-90-80-70-60-50-40-30-20-10;/h121H,11-120H2,1-10H3,(H,127,128,129);/q;+1/p-1.

What are the key properties of sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate?

sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate has a molecular weight of 1869.45 g/mol, XLogP of 43.96, 111 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate is sourced from PubChem (CID 172561045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).