(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate

C16H15FO5S — CID 39618426

IUPAC(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
SMILESCOc1ccc(C(C)=O)c(OS(=O)(=O)c2cc(C)ccc2F)c1
InChIInChI=1S/C16H15FO5S/c1-10-4-7-14(17)16(8-10)23(19,20)22-15-9-12(21-3)5-6-13(15)11(2)18/h4-9H,1-3H3
InChIKeyBOOVCEJZGKCBLW-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.11
Rot. Bonds5

About (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate

(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate (PubChem CID 39618426) has the molecular formula C16H15FO5S and a molecular weight of 338.36 g/mol. Its IUPAC name is (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
PubChem CID39618426
Molecular FormulaC16H15FO5S
Molecular Weight338.36 g/mol
Exact Mass338.06
IUPAC Name(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
SMILESCOc1ccc(C(C)=O)c(OS(=O)(=O)c2cc(C)ccc2F)c1
InChIInChI=1S/C16H15FO5S/c1-10-4-7-14(17)16(8-10)23(19,20)22-15-9-12(21-3)5-6-13(15)11(2)18/h4-9H,1-3H3
InChIKeyBOOVCEJZGKCBLW-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.11
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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Related Compounds

(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
CID 17409562
1-[2-[(5-bromo-2-fluorophenyl)methoxy]-4-methoxyphenyl]ethanone
CID 78978251
N-(2-fluoro-5-methylphenyl)-2,4-dimethoxybenzamide
CID 16546475
1-(4-methoxy-2-trimethylsilyloxyphenyl)ethanone
CID 6425501
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
1-[2-(3,4-difluorophenyl)-4-methoxyphenyl]ethanone
CID 139791589
1-[2-(2,4-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647044
(2-fluoro-4-methoxyphenyl)-(4-methylphenyl)methanone
CID 43561161
methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate
CID 55907203

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
The IUPAC name of (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate (CID 39618426) is (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate.
What is the SMILES notation for (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
The canonical SMILES for (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate is COc1ccc(C(C)=O)c(OS(=O)(=O)c2cc(C)ccc2F)c1.
What is the InChIKey of (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
The InChIKey is BOOVCEJZGKCBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO5S/c1-10-4-7-14(17)16(8-10)23(19,20)22-15-9-12(21-3)5-6-13(15)11(2)18/h4-9H,1-3H3.
What are the key properties of (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate has a molecular weight of 338.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate is sourced from PubChem (CID 39618426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).