ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate

C16H15FO4S — CID 12035732

IUPACethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15FO4S/c1-2-21-16(18)15(12-7-6-8-13(17)11-12)22(19,20)14-9-4-3-5-10-14/h3-11,15H,2H2,1H3
InChIKeyKAPGWDMIGJDPAW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate

ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate (PubChem CID 12035732) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate
PubChem CID12035732
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15FO4S/c1-2-21-16(18)15(12-7-6-8-13(17)11-12)22(19,20)14-9-4-3-5-10-14/h3-11,15H,2H2,1H3
InChIKeyKAPGWDMIGJDPAW-UHFFFAOYSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate (CID 12035732) is ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate is CCOC(=O)C(c1cccc(F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate?
The InChIKey is KAPGWDMIGJDPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-2-21-16(18)15(12-7-6-8-13(17)11-12)22(19,20)14-9-4-3-5-10-14/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate?
ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate has a molecular weight of 322.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 12035732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).