sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate

C20H37CrNaO11PS — CID 173015726

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate (PubChem CID 173015726) has the molecular formula C20H37CrNaO11PS and a molecular weight of 591.53 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate.

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate
• PubChem CID: 173015726
• Molecular Formula: C20H37CrNaO11PS
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.11
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=P([O-])([O-])[O-].[Cr+3].[Na+]
• InChI: InChI=1S/C20H38O7S.Cr.Na.H3O4P/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;;;1-5(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25);;;(H3,1,2,3,4)/q;+3;+1;/p-4
• InChIKey: RODCMDUTKGYGEF-UHFFFAOYSA-J
• XLogP: -2.01
• TPSA: 196.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate (CID 173015726) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate.

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=P([O-])([O-])[O-].[Cr+3].[Na+].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate?

The InChIKey is RODCMDUTKGYGEF-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H38O7S.Cr.Na.H3O4P/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;;;1-5(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25);;;(H3,1,2,3,4)/q;+3;+1;/p-4.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate has a molecular weight of 591.53 g/mol, XLogP of -2.01, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate is sourced from PubChem (CID 173015726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).