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

C15H26F2O7S — CID 142377208

IUPAC1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid
SMILESCCC(C)(C)C(C)(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H26F2O7S/c1-6-13(2,3)14(4,5)11(18)23-9-7-8-10-24-12(19)15(16,17)25(20,21)22/h6-10H2,1-5H3,(H,20,21,22)
InChIKeyJCEFXOHIICJKFS-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.80
Rot. Bonds10

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

1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid (PubChem CID 142377208) has the molecular formula C15H26F2O7S and a molecular weight of 388.43 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid
PubChem CID142377208
Molecular FormulaC15H26F2O7S
Molecular Weight388.43 g/mol
Exact Mass388.14
IUPAC Name1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid
SMILESCCC(C)(C)C(C)(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H26F2O7S/c1-6-13(2,3)14(4,5)11(18)23-9-7-8-10-24-12(19)15(16,17)25(20,21)22/h6-10H2,1-5H3,(H,20,21,22)
InChIKeyJCEFXOHIICJKFS-UHFFFAOYSA-N
XLogP2.80
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.80
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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Related Compounds

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CID 57925379
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CID 57925386
CID 57925386
CID 57925400
CID 57925400
CID 57925401
CID 57925401
CID 58031008
CID 58031008
CID 88560756
CID 88560756
CID 88560757
CID 88560757
CID 89310068
CID 89310068
CID 89404275
CID 89404275
CID 89412914
CID 89412914

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid (CID 142377208) is 1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid is CCC(C)(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-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid?
The InChIKey is JCEFXOHIICJKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O7S/c1-6-13(2,3)14(4,5)11(18)23-9-7-8-10-24-12(19)15(16,17)25(20,21)22/h6-10H2,1-5H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid has a molecular weight of 388.43 g/mol, XLogP of 2.80, 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-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid is sourced from PubChem (CID 142377208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).