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

C16H19F2O7S- — CID 58363896

IUPAC2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
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)/p-1
InChIKeyXROGNMGBCXDFIV-UHFFFAOYSA-M
MW393.38 g/mol
LogP2.35
Rot. Bonds8

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

2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58363896) has the molecular formula C16H19F2O7S- and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58363896
Molecular FormulaC16H19F2O7S-
Molecular Weight393.38 g/mol
Exact Mass393.08
IUPAC Name2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
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)/p-1
InChIKeyXROGNMGBCXDFIV-UHFFFAOYSA-M
XLogP2.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxoethanesulfonate?
The IUPAC name of 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 58363896) is 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate 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-oxoethanesulfonate?
The InChIKey is XROGNMGBCXDFIV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 393.38 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58363896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).