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

C14H26O9S — CID 132606274

IUPAC1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid
SMILESCC(C)OCCOC(=O)CC(C(=O)OCCOC(C)C)S(=O)(=O)O
InChIInChI=1S/C14H26O9S/c1-10(2)20-5-7-22-13(15)9-12(24(17,18)19)14(16)23-8-6-21-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyDNHYWLHOVUKIFX-UHFFFAOYSA-N
MW370.42 g/mol
LogP0.57
Rot. Bonds12

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

1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid (PubChem CID 132606274) has the molecular formula C14H26O9S and a molecular weight of 370.42 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid
PubChem CID132606274
Molecular FormulaC14H26O9S
Molecular Weight370.42 g/mol
Exact Mass370.13
IUPAC Name1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid
SMILESCC(C)OCCOC(=O)CC(C(=O)OCCOC(C)C)S(=O)(=O)O
InChIInChI=1S/C14H26O9S/c1-10(2)20-5-7-22-13(15)9-12(24(17,18)19)14(16)23-8-6-21-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyDNHYWLHOVUKIFX-UHFFFAOYSA-N
XLogP0.57
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

CID 172702360
CID 172702360
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
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
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
CID 158742503
CID 158742503
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
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
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
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid?
The IUPAC name of 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid (CID 132606274) is 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid is CC(C)OCCOC(=O)CC(C(=O)OCCOC(C)C)S(=O)(=O)O.
What is the InChIKey of 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid?
The InChIKey is DNHYWLHOVUKIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O9S/c1-10(2)20-5-7-22-13(15)9-12(24(17,18)19)14(16)23-8-6-21-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18,19).
What are the key properties of 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid?
1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid has a molecular weight of 370.42 g/mol, XLogP of 0.57, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid is sourced from PubChem (CID 132606274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).