2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid

C13H26O5S — CID 89335069

IUPAC2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid
SMILESCC(C)(C)CC(C(=O)OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H26O5S/c1-12(2,3)9-10(13(4,5)6)11(14)18-7-8-19(15,16)17/h10H,7-9H2,1-6H3,(H,15,16,17)
InChIKeySQUKHLNJAFJYFM-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.52
Rot. Bonds5

About 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid

2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid (PubChem CID 89335069) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid
PubChem CID89335069
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid
SMILESCC(C)(C)CC(C(=O)OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H26O5S/c1-12(2,3)9-10(13(4,5)6)11(14)18-7-8-19(15,16)17/h10H,7-9H2,1-6H3,(H,15,16,17)
InChIKeySQUKHLNJAFJYFM-UHFFFAOYSA-N
XLogP2.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylsulfonylthio)ethyl 2-propylpentanoate
CID 24759251
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, ammonium salt (1:1)
CID 106892
2-(2-Tert-butyl-2,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310068
2-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89832923
1,1-Difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid
CID 90146806
3-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 123791147
2-(2-Tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 126704487
4-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 126704584
1,1-Difluoro-2-(2,3,3-trimethylpentanoyloxy)ethanesulfonic acid
CID 142377136
1,1-Difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid
CID 142377165
2-[4-(2,4-Dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 148620652
1,1-Difluoro-2-(4-methyl-2-propan-2-ylpentanoyl)oxyethanesulfonic acid
CID 149558304

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid (CID 89335069) is 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid is CC(C)(C)CC(C(=O)OCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid?
The InChIKey is SQUKHLNJAFJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S/c1-12(2,3)9-10(13(4,5)6)11(14)18-7-8-19(15,16)17/h10H,7-9H2,1-6H3,(H,15,16,17).
What are the key properties of 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid?
2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid has a molecular weight of 294.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethanesulfonic acid is sourced from PubChem (CID 89335069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).