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

C16H16F5O7S- — CID 58363930

IUPAC1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate
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)/p-1
InChIKeyKRDSDOPCTXHYFE-UHFFFAOYSA-M
MW447.35 g/mol
LogP2.89
Rot. Bonds8

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

1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate (PubChem CID 58363930) has the molecular formula C16H16F5O7S- and a molecular weight of 447.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate
PubChem CID58363930
Molecular FormulaC16H16F5O7S-
Molecular Weight447.35 g/mol
Exact Mass447.05
IUPAC Name1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate
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)/p-1
InChIKeyKRDSDOPCTXHYFE-UHFFFAOYSA-M
XLogP2.89
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 52.89
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 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate (CID 58363930) is 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate 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-oxoethanesulfonate?
The InChIKey is KRDSDOPCTXHYFE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[4-[[2-methyl-2-(trifluoromethyl)butanoyl]oxymethyl]phenyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 447.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-oxoethanesulfonate is sourced from PubChem (CID 58363930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).