1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid

C14H24F2O7S — CID 142377165

IUPAC1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid
SMILESCCC(C)(C)C(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H24F2O7S/c1-5-13(3,4)10(2)11(17)22-8-6-7-9-23-12(18)14(15,16)24(19,20)21/h10H,5-9H2,1-4H3,(H,19,20,21)
InChIKeyMVXWXARWAZZTQG-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.41
Rot. Bonds10

About 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid (PubChem CID 142377165) has the molecular formula C14H24F2O7S and a molecular weight of 374.40 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid
PubChem CID142377165
Molecular FormulaC14H24F2O7S
Molecular Weight374.40 g/mol
Exact Mass374.12
IUPAC Name1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid
SMILESCCC(C)(C)C(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H24F2O7S/c1-5-13(3,4)10(2)11(17)22-8-6-7-9-23-12(18)14(15,16)24(19,20)21/h10H,5-9H2,1-4H3,(H,19,20,21)
InChIKeyMVXWXARWAZZTQG-UHFFFAOYSA-N
XLogP2.41
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid (CID 142377165) is 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid is CCC(C)(C)C(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid?
The InChIKey is MVXWXARWAZZTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O7S/c1-5-13(3,4)10(2)11(17)22-8-6-7-9-23-12(18)14(15,16)24(19,20)21/h10H,5-9H2,1-4H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid has a molecular weight of 374.40 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4-(2,3,3-trimethylpentanoyloxy)butoxy]ethanesulfonic acid is sourced from PubChem (CID 142377165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).