1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid

C36H68O20S2 — CID 160545561

IUPAC1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCOCCOC(=O)CC(C(=O)OCCOCCCC)S(=O)(=O)O.CCCCOCCOCCOC(=O)CC(C(=O)OCCOCCOCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O11S.C16H30O9S/c1-3-5-7-26-9-11-28-13-15-30-19(21)17-18(32(23,24)25)20(22)31-16-14-29-12-10-27-8-6-4-2;1-3-5-7-22-9-11-24-15(17)13-14(26(19,20)21)16(18)25-12-10-23-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25);14H,3-13H2,1-2H3,(H,19,20,21)
InChIKeyQXJOLOINJLPJOA-UHFFFAOYSA-N
MW885.05 g/mol
LogP2.74
Rot. Bonds38

About 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid

1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid (PubChem CID 160545561) has the molecular formula C36H68O20S2 and a molecular weight of 885.05 g/mol. Its IUPAC name is 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
PubChem CID160545561
Molecular FormulaC36H68O20S2
Molecular Weight885.05 g/mol
Exact Mass884.37
IUPAC Name1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCOCCOC(=O)CC(C(=O)OCCOCCCC)S(=O)(=O)O.CCCCOCCOCCOC(=O)CC(C(=O)OCCOCCOCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O11S.C16H30O9S/c1-3-5-7-26-9-11-28-13-15-30-19(21)17-18(32(23,24)25)20(22)31-16-14-29-12-10-27-8-6-4-2;1-3-5-7-22-9-11-24-15(17)13-14(26(19,20)21)16(18)25-12-10-23-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25);14H,3-13H2,1-2H3,(H,19,20,21)
InChIKeyQXJOLOINJLPJOA-UHFFFAOYSA-N
XLogP2.74
TPSA269.32 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.05
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid with MolForge

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Related Compounds

CID 172740203
CID 172740203
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid (CID 160545561) is 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid is CCCCOCCOC(=O)CC(C(=O)OCCOCCCC)S(=O)(=O)O.CCCCOCCOCCOC(=O)CC(C(=O)OCCOCCOCCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is QXJOLOINJLPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O11S.C16H30O9S/c1-3-5-7-26-9-11-28-13-15-30-19(21)17-18(32(23,24)25)20(22)31-16-14-29-12-10-27-8-6-4-2;1-3-5-7-22-9-11-24-15(17)13-14(26(19,20)21)16(18)25-12-10-23-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25);14H,3-13H2,1-2H3,(H,19,20,21).
What are the key properties of 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 885.05 g/mol, XLogP of 2.74, 38 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 160545561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).