1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid

C22H42O7S — CID 54169644

IUPAC1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid
SMILESCC(CCOC(=O)CC(C(=O)OCCC(C)CC(C)(C)C)S(=O)(=O)O)CC(C)(C)C
InChIInChI=1S/C22H42O7S/c1-16(14-21(3,4)5)9-11-28-19(23)13-18(30(25,26)27)20(24)29-12-10-17(2)15-22(6,7)8/h16-18H,9-15H2,1-8H3,(H,25,26,27)
InChIKeyOUCIPWYMSIUFCF-UHFFFAOYSA-N
MW450.64 g/mol
LogP4.64
Rot. Bonds12

About 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid

1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid (PubChem CID 54169644) has the molecular formula C22H42O7S and a molecular weight of 450.64 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid
PubChem CID54169644
Molecular FormulaC22H42O7S
Molecular Weight450.64 g/mol
Exact Mass450.27
IUPAC Name1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid
SMILESCC(CCOC(=O)CC(C(=O)OCCC(C)CC(C)(C)C)S(=O)(=O)O)CC(C)(C)C
InChIInChI=1S/C22H42O7S/c1-16(14-21(3,4)5)9-11-28-19(23)13-18(30(25,26)27)20(24)29-12-10-17(2)15-22(6,7)8/h16-18H,9-15H2,1-8H3,(H,25,26,27)
InChIKeyOUCIPWYMSIUFCF-UHFFFAOYSA-N
XLogP4.64
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 54.64
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(3,5,5-trimethylhexoxy)butane-2-sulfonic acid?
The IUPAC name of 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid (CID 54169644) is 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid is CC(CCOC(=O)CC(C(=O)OCCC(C)CC(C)(C)C)S(=O)(=O)O)CC(C)(C)C.
What is the InChIKey of 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid?
The InChIKey is OUCIPWYMSIUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S/c1-16(14-21(3,4)5)9-11-28-19(23)13-18(30(25,26)27)20(24)29-12-10-17(2)15-22(6,7)8/h16-18H,9-15H2,1-8H3,(H,25,26,27).
What are the key properties of 1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid?
1,4-dioxo-1,4-bis(3,5,5-trimethylhexoxy)butane-2-sulfonic acid has a molecular weight of 450.64 g/mol, XLogP of 4.64, 12 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(3,5,5-trimethylhexoxy)butane-2-sulfonic acid is sourced from PubChem (CID 54169644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).