2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid

C15H12ClFO5S — CID 11660456

IUPAC2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CC(=O)O)c(Cl)c1
InChIInChI=1S/C15H12ClFO5S/c1-23(20,21)11-4-5-13(12(16)8-11)22-14-7-10(17)3-2-9(14)6-15(18)19/h2-5,7-8H,6H2,1H3,(H,18,19)
InChIKeyFMXTZIBNBVDKCG-UHFFFAOYSA-N
MW358.77 g/mol
LogP3.30
Rot. Bonds5

About 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid

2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid (PubChem CID 11660456) has the molecular formula C15H12ClFO5S and a molecular weight of 358.77 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid
PubChem CID11660456
Molecular FormulaC15H12ClFO5S
Molecular Weight358.77 g/mol
Exact Mass358.01
IUPAC Name2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)ccc2CC(=O)O)c(Cl)c1
InChIInChI=1S/C15H12ClFO5S/c1-23(20,21)11-4-5-13(12(16)8-11)22-14-7-10(17)3-2-9(14)6-15(18)19/h2-5,7-8H,6H2,1H3,(H,18,19)
InChIKeyFMXTZIBNBVDKCG-UHFFFAOYSA-N
XLogP3.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11625672
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CID 11625977
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CID 11647791
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CID 11667882
CID 11667882
CID 11675428
CID 11675428
CID 11689279
CID 11689279
CID 16122990
CID 16122990
CID 16123103
CID 16123103
CID 16123205
CID 16123205
CID 16123212
CID 16123212
CID 16123536
CID 16123536
CID 16124631
CID 16124631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid (CID 11660456) is 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid is CS(=O)(=O)c1ccc(Oc2cc(F)ccc2CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid?
The InChIKey is FMXTZIBNBVDKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO5S/c1-23(20,21)11-4-5-13(12(16)8-11)22-14-7-10(17)3-2-9(14)6-15(18)19/h2-5,7-8H,6H2,1H3,(H,18,19).
What are the key properties of 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid?
2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid has a molecular weight of 358.77 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 11660456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).