Sodium dihexylsulfosuccinate

C₁₆H₂₈Na₂O₇S — CID 87113414

About Sodium dihexylsulfosuccinate

Sodium dihexylsulfosuccinate (PubChem CID 87113414) has the molecular formula C₁₆H₂₈Na₂O₇S and a molecular weight of 410.44 g/mol. Its IUPAC name is disodium;2,2-dihexyl-3-sulfobutanedioate.

Molecular Properties

• Compound Name: Sodium dihexylsulfosuccinate
• PubChem CID: 87113414
• Molecular Formula: C₁₆H₂₈Na₂O₇S
• Molecular Weight: 410.44 g/mol
• Exact Mass: 410.14
• IUPAC Name: disodium;2,2-dihexyl-3-sulfobutanedioate
• SMILES: CCCCCCC(CCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H30O7S.2Na/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2
• InChIKey: RZMWTGFSAMRLQH-UHFFFAOYSA-L
• XLogP: -5.32
• TPSA: 134.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.44
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 dihexylsulfosuccinate?

The IUPAC name of Sodium dihexylsulfosuccinate (CID 87113414) is disodium;2,2-dihexyl-3-sulfobutanedioate.

What is the SMILES notation for Sodium dihexylsulfosuccinate?

The canonical SMILES for Sodium dihexylsulfosuccinate is CCCCCCC(CCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].

What is the InChIKey of Sodium dihexylsulfosuccinate?

The InChIKey is RZMWTGFSAMRLQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O7S.2Na/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2.

What are the key properties of Sodium dihexylsulfosuccinate?

Sodium dihexylsulfosuccinate has a molecular weight of 410.44 g/mol, XLogP of -5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium dihexylsulfosuccinate is sourced from PubChem (CID 87113414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87113414 — identifiers, structure, computed properties (public domain)

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