ethyl 2-(benzenesulfonyl)-2-fluoroacetate

C10H11FO4S — CID 14064388

IUPACethyl 2-(benzenesulfonyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11FO4S/c1-2-15-10(12)9(11)16(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyNNJORFKGZLFTFQ-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.32
Rot. Bonds4

About ethyl 2-(benzenesulfonyl)-2-fluoroacetate

ethyl 2-(benzenesulfonyl)-2-fluoroacetate (PubChem CID 14064388) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-fluoroacetate
PubChem CID14064388
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Nameethyl 2-(benzenesulfonyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11FO4S/c1-2-15-10(12)9(11)16(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyNNJORFKGZLFTFQ-UHFFFAOYSA-N
XLogP1.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluoroacetate (CID 14064388) is ethyl 2-(benzenesulfonyl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-fluoroacetate is CCOC(=O)C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-fluoroacetate?
The InChIKey is NNJORFKGZLFTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-2-15-10(12)9(11)16(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-fluoroacetate?
ethyl 2-(benzenesulfonyl)-2-fluoroacetate has a molecular weight of 246.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-fluoroacetate is sourced from PubChem (CID 14064388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).