sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate

C16H33NaO9S — CID 90659501

IUPACsodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate
SMILESCC(O)COC(C)COCCC(COCC(C)OCC(C)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O9S.Na/c1-12(17)7-24-14(3)9-22-6-5-16(26(19,20)21)11-23-10-15(4)25-8-13(2)18;/h12-18H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyMSIRVLCGIDPICD-UHFFFAOYSA-M
MW424.49 g/mol
LogP-3.10
Rot. Bonds16

About sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate

sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate (PubChem CID 90659501) has the molecular formula C16H33NaO9S and a molecular weight of 424.49 g/mol. Its IUPAC name is sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate
PubChem CID90659501
Molecular FormulaC16H33NaO9S
Molecular Weight424.49 g/mol
Exact Mass424.17
IUPAC Namesodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate
SMILESCC(O)COC(C)COCCC(COCC(C)OCC(C)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O9S.Na/c1-12(17)7-24-14(3)9-22-6-5-16(26(19,20)21)11-23-10-15(4)25-8-13(2)18;/h12-18H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyMSIRVLCGIDPICD-UHFFFAOYSA-M
XLogP-3.10
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 5-3.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate?
The IUPAC name of sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate (CID 90659501) is sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate is CC(O)COC(C)COCCC(COCC(C)OCC(C)O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate?
The InChIKey is MSIRVLCGIDPICD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O9S.Na/c1-12(17)7-24-14(3)9-22-6-5-16(26(19,20)21)11-23-10-15(4)25-8-13(2)18;/h12-18H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate?
sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate has a molecular weight of 424.49 g/mol, XLogP of -3.10, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonate is sourced from PubChem (CID 90659501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).