sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate

C16H29NaO7S — CID 23696729

IUPACsodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCC(C)COC(=O)CC(C(=O)OCC(C)CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H30O7S.Na/c1-5-7-12(3)10-22-15(17)9-14(24(19,20)21)16(18)23-11-13(4)8-6-2;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyQTGATPJBZFHQSF-UHFFFAOYSA-M
MW388.46 g/mol
LogP-0.75
Rot. Bonds12

About sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate

sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23696729) has the molecular formula C16H29NaO7S and a molecular weight of 388.46 g/mol. Its IUPAC name is sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID23696729
Molecular FormulaC16H29NaO7S
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Namesodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCC(C)COC(=O)CC(C(=O)OCC(C)CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H30O7S.Na/c1-5-7-12(3)10-22-15(17)9-14(24(19,20)21)16(18)23-11-13(4)8-6-2;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1
InChIKeyQTGATPJBZFHQSF-UHFFFAOYSA-M
XLogP-0.75
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methylpentoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate (CID 23696729) is sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate is CCCC(C)COC(=O)CC(C(=O)OCC(C)CCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is QTGATPJBZFHQSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O7S.Na/c1-5-7-12(3)10-22-15(17)9-14(24(19,20)21)16(18)23-11-13(4)8-6-2;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 388.46 g/mol, XLogP of -0.75, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23696729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).