1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid

C16H17F5O7S — CID 58363931

IUPAC1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid
SMILESCCC(C)(C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C16H17F5O7S/c1-3-14(2,16(19,20)21)12(22)27-8-10-4-6-11(7-5-10)9-28-13(23)15(17,18)29(24,25)26/h4-7H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyKRDSDOPCTXHYFE-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.23
Rot. Bonds8

About 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 58363931) has the molecular formula C16H17F5O7S and a molecular weight of 448.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID58363931
Molecular FormulaC16H17F5O7S
Molecular Weight448.36 g/mol
Exact Mass448.06
IUPAC Name1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid
SMILESCCC(C)(C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C16H17F5O7S/c1-3-14(2,16(19,20)21)12(22)27-8-10-4-6-11(7-5-10)9-28-13(23)15(17,18)29(24,25)26/h4-7H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyKRDSDOPCTXHYFE-UHFFFAOYSA-N
XLogP3.23
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.23
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 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid (CID 58363931) is 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid is CCC(C)(C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is KRDSDOPCTXHYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O7S/c1-3-14(2,16(19,20)21)12(22)27-8-10-4-6-11(7-5-10)9-28-13(23)15(17,18)29(24,25)26/h4-7H,3,8-9H2,1-2H3,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 448.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 58363931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).