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

C20H38O7S — CID 101087301

IUPAC1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid
SMILESCC(COC(=O)CC(C(=O)OCC(C)CC(C)(C)C)S(=O)(=O)O)CC(C)(C)C
InChIInChI=1S/C20H38O7S/c1-14(10-19(3,4)5)12-26-17(21)9-16(28(23,24)25)18(22)27-13-15(2)11-20(6,7)8/h14-16H,9-13H2,1-8H3,(H,23,24,25)
InChIKeyAPVHHYMHQMYTHQ-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.86
Rot. Bonds10

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

1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid (PubChem CID 101087301) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid
PubChem CID101087301
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Name1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid
SMILESCC(COC(=O)CC(C(=O)OCC(C)CC(C)(C)C)S(=O)(=O)O)CC(C)(C)C
InChIInChI=1S/C20H38O7S/c1-14(10-19(3,4)5)12-26-17(21)9-16(28(23,24)25)18(22)27-13-15(2)11-20(6,7)8/h14-16H,9-13H2,1-8H3,(H,23,24,25)
InChIKeyAPVHHYMHQMYTHQ-UHFFFAOYSA-N
XLogP3.86
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid?
The IUPAC name of 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid (CID 101087301) is 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid is CC(COC(=O)CC(C(=O)OCC(C)CC(C)(C)C)S(=O)(=O)O)CC(C)(C)C.
What is the InChIKey of 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid?
The InChIKey is APVHHYMHQMYTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/c1-14(10-19(3,4)5)12-26-17(21)9-16(28(23,24)25)18(22)27-13-15(2)11-20(6,7)8/h14-16H,9-13H2,1-8H3,(H,23,24,25).
What are the key properties of 1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid?
1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid has a molecular weight of 422.58 g/mol, XLogP of 3.86, 10 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(2,4,4-trimethylpentoxy)butane-2-sulfonic acid is sourced from PubChem (CID 101087301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).