methyl 2-(benzenesulfonyl)-2-fluoroacetate

C9H9FO4S — CID 14929166

IUPACmethyl 2-(benzenesulfonyl)-2-fluoroacetate
SMILESCOC(=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9FO4S/c1-14-9(11)8(10)15(12,13)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyMPXXNNKZRHFUQA-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.93
Rot. Bonds3

About methyl 2-(benzenesulfonyl)-2-fluoroacetate

methyl 2-(benzenesulfonyl)-2-fluoroacetate (PubChem CID 14929166) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-fluoroacetate
PubChem CID14929166
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Namemethyl 2-(benzenesulfonyl)-2-fluoroacetate
SMILESCOC(=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9FO4S/c1-14-9(11)8(10)15(12,13)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyMPXXNNKZRHFUQA-UHFFFAOYSA-N
XLogP0.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(benzenesulfonyl)-2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluoresone
CID 71814
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
(Phenylsulfonyl)acetic acid
CID 59543
Methyl phenylsulfonyl acetate
CID 555619
(4-Fluoro-benzenesulfonyl)-acetic acid
CID 128125
17277-58-6
CID 123375
Methoxymethyl Phenyl Sulfone
CID 366072
3-(Benzenesulfonyl)propanoic acid
CID 555252
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Sulfone, 2-acetoxypropyl phenyl
CID 538760

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-fluoroacetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-fluoroacetate (CID 14929166) is methyl 2-(benzenesulfonyl)-2-fluoroacetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-fluoroacetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-fluoroacetate is COC(=O)C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-fluoroacetate?
The InChIKey is MPXXNNKZRHFUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-14-9(11)8(10)15(12,13)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)-2-fluoroacetate?
methyl 2-(benzenesulfonyl)-2-fluoroacetate has a molecular weight of 232.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-fluoroacetate is sourced from PubChem (CID 14929166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).