2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C16H20F2O7S — CID 58363897

IUPAC2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C16H20F2O7S/c1-4-15(2,3)13(19)24-9-11-5-7-12(8-6-11)10-25-14(20)16(17,18)26(21,22)23/h5-8H,4,9-10H2,1-3H3,(H,21,22,23)
InChIKeyXROGNMGBCXDFIV-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.69
Rot. Bonds8

About 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58363897) has the molecular formula C16H20F2O7S and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58363897
Molecular FormulaC16H20F2O7S
Molecular Weight394.39 g/mol
Exact Mass394.09
IUPAC Name2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C16H20F2O7S/c1-4-15(2,3)13(19)24-9-11-5-7-12(8-6-11)10-25-14(20)16(17,18)26(21,22)23/h5-8H,4,9-10H2,1-3H3,(H,21,22,23)
InChIKeyXROGNMGBCXDFIV-UHFFFAOYSA-N
XLogP2.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.69
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 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58363897) is 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is XROGNMGBCXDFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O7S/c1-4-15(2,3)13(19)24-9-11-5-7-12(8-6-11)10-25-14(20)16(17,18)26(21,22)23/h5-8H,4,9-10H2,1-3H3,(H,21,22,23).
What are the key properties of 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 394.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58363897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).