1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid

C11H20F2O5S — CID 90146806

IUPAC1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid
SMILESCCC(C)(C)C(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H20F2O5S/c1-6-9(2,3)10(4,5)8(14)18-7-11(12,13)19(15,16)17/h6-7H2,1-5H3,(H,15,16,17)
InChIKeyNHMRUUIXVWQKCI-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.47
Rot. Bonds6

About 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid

1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid (PubChem CID 90146806) has the molecular formula C11H20F2O5S and a molecular weight of 302.34 g/mol. Its IUPAC name is 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid
PubChem CID90146806
Molecular FormulaC11H20F2O5S
Molecular Weight302.34 g/mol
Exact Mass302.10
IUPAC Name1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid
SMILESCCC(C)(C)C(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H20F2O5S/c1-6-9(2,3)10(4,5)8(14)18-7-11(12,13)19(15,16)17/h6-7H2,1-5H3,(H,15,16,17)
InChIKeyNHMRUUIXVWQKCI-UHFFFAOYSA-N
XLogP2.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid (CID 90146806) is 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid is CCC(C)(C)C(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid?
The InChIKey is NHMRUUIXVWQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O5S/c1-6-9(2,3)10(4,5)8(14)18-7-11(12,13)19(15,16)17/h6-7H2,1-5H3,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid?
1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid has a molecular weight of 302.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid is sourced from PubChem (CID 90146806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).