methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate

C16H13FO6S — CID 26527751

IUPACmethyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(F)cc2C(C)=O)cc1
InChIInChI=1S/C16H13FO6S/c1-10(18)14-9-12(17)5-8-15(14)23-24(20,21)13-6-3-11(4-7-13)16(19)22-2/h3-9H,1-2H3
InChIKeyQDHFMLDSCCKECF-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate

methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate (PubChem CID 26527751) has the molecular formula C16H13FO6S and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate
PubChem CID26527751
Molecular FormulaC16H13FO6S
Molecular Weight352.34 g/mol
Exact Mass352.04
IUPAC Namemethyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(F)cc2C(C)=O)cc1
InChIInChI=1S/C16H13FO6S/c1-10(18)14-9-12(17)5-8-15(14)23-24(20,21)13-6-3-11(4-7-13)16(19)22-2/h3-9H,1-2H3
InChIKeyQDHFMLDSCCKECF-UHFFFAOYSA-N
XLogP2.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
CID 170307924
CID 170307924
methyl 4-(2-phenylphenoxy)sulfonylbenzoate
CID 26526975
(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
CID 51178770
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
CID 26949362
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
CID 26947950
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate?
The IUPAC name of methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate (CID 26527751) is methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)Oc2ccc(F)cc2C(C)=O)cc1.
What is the InChIKey of methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate?
The InChIKey is QDHFMLDSCCKECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO6S/c1-10(18)14-9-12(17)5-8-15(14)23-24(20,21)13-6-3-11(4-7-13)16(19)22-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate?
methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate has a molecular weight of 352.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate is sourced from PubChem (CID 26527751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).