benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate

C23H21FO4S — CID 54199283

IUPACbenzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCC(c1ccc(-c2ccccc2F)cc1)S(=O)(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H21FO4S/c1-17(19-11-13-20(14-12-19)21-9-5-6-10-22(21)24)29(26,27)16-23(25)28-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeyPOBDNTQPNPATGM-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.71
Rot. Bonds7

About benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate

benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (PubChem CID 54199283) has the molecular formula C23H21FO4S and a molecular weight of 412.48 g/mol. Its IUPAC name is benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
PubChem CID54199283
Molecular FormulaC23H21FO4S
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Namebenzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCC(c1ccc(-c2ccccc2F)cc1)S(=O)(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H21FO4S/c1-17(19-11-13-20(14-12-19)21-9-5-6-10-22(21)24)29(26,27)16-23(25)28-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeyPOBDNTQPNPATGM-UHFFFAOYSA-N
XLogP4.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The IUPAC name of benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (CID 54199283) is benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.
What is the SMILES notation for benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The canonical SMILES for benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is CC(c1ccc(-c2ccccc2F)cc1)S(=O)(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The InChIKey is POBDNTQPNPATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO4S/c1-17(19-11-13-20(14-12-19)21-9-5-6-10-22(21)24)29(26,27)16-23(25)28-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3.
What are the key properties of benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate has a molecular weight of 412.48 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is sourced from PubChem (CID 54199283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).