1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid

C20H38O7S — CID 57264581

IUPAC1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid
SMILESCCCC(CCC)COC(=O)CC(C(=O)OCC(CCC)CCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-5-9-16(10-6-2)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(11-7-3)12-8-4/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChIKeyMQALQSOTDALXLG-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.15
Rot. Bonds16

About 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid

1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid (PubChem CID 57264581) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid
PubChem CID57264581
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Name1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid
SMILESCCCC(CCC)COC(=O)CC(C(=O)OCC(CCC)CCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-5-9-16(10-6-2)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(11-7-3)12-8-4/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChIKeyMQALQSOTDALXLG-UHFFFAOYSA-N
XLogP4.15
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173045641
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 158315272
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid
CID 101087301
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)
CID 173190954
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium
CID 159642695
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid?
The IUPAC name of 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid (CID 57264581) is 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid is CCCC(CCC)COC(=O)CC(C(=O)OCC(CCC)CCC)S(=O)(=O)O.
What is the InChIKey of 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid?
The InChIKey is MQALQSOTDALXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/c1-5-9-16(10-6-2)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(11-7-3)12-8-4/h16-18H,5-15H2,1-4H3,(H,23,24,25).
What are the key properties of 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid?
1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid has a molecular weight of 422.58 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid is sourced from PubChem (CID 57264581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).