2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate

C16H11F2O7S- — CID 177295102

IUPAC2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C16H12F2O7S/c17-16(18,26(21,22)23)15(20)24-10-12-8-4-5-9-13(12)25-14(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22,23)/p-1
InChIKeyNMTAGMLIFDCRMD-UHFFFAOYSA-M
MW385.32 g/mol
LogP2.09
Rot. Bonds6

About 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 177295102) has the molecular formula C16H11F2O7S- and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID177295102
Molecular FormulaC16H11F2O7S-
Molecular Weight385.32 g/mol
Exact Mass385.02
IUPAC Name2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C16H12F2O7S/c17-16(18,26(21,22)23)15(20)24-10-12-8-4-5-9-13(12)25-14(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22,23)/p-1
InChIKeyNMTAGMLIFDCRMD-UHFFFAOYSA-M
XLogP2.09
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 177295102) is 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate is O=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is NMTAGMLIFDCRMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F2O7S/c17-16(18,26(21,22)23)15(20)24-10-12-8-4-5-9-13(12)25-14(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22,23)/p-1.
What are the key properties of 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 385.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoyloxyphenyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 177295102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).