methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate

C14H10F2O5S — CID 29346545

IUPACmethyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C14H10F2O5S/c1-20-14(17)9-3-2-4-11(7-9)21-22(18,19)13-8-10(15)5-6-12(13)16/h2-8H,1H3
InChIKeyWOBVYGNEDJDZGW-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate

methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate (PubChem CID 29346545) has the molecular formula C14H10F2O5S and a molecular weight of 328.29 g/mol. Its IUPAC name is methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
PubChem CID29346545
Molecular FormulaC14H10F2O5S
Molecular Weight328.29 g/mol
Exact Mass328.02
IUPAC Namemethyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C14H10F2O5S/c1-20-14(17)9-3-2-4-11(7-9)21-22(18,19)13-8-10(15)5-6-12(13)16/h2-8H,1H3
InChIKeyWOBVYGNEDJDZGW-UHFFFAOYSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate (CID 29346545) is methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate is COC(=O)c1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1.
What is the InChIKey of methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate?
The InChIKey is WOBVYGNEDJDZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O5S/c1-20-14(17)9-3-2-4-11(7-9)21-22(18,19)13-8-10(15)5-6-12(13)16/h2-8H,1H3.
What are the key properties of methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate?
methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate has a molecular weight of 328.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 29346545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).