2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid

C16H14ClFO5S — CID 54585642

IUPAC2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1
InChIInChI=1S/C16H14ClFO5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyMNOSYFBXUCZGCA-UHFFFAOYSA-N
MW372.80 g/mol
LogP3.40
Rot. Bonds6

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

2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid (PubChem CID 54585642) has the molecular formula C16H14ClFO5S and a molecular weight of 372.80 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid
PubChem CID54585642
Molecular FormulaC16H14ClFO5S
Molecular Weight372.80 g/mol
Exact Mass372.02
IUPAC Name2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1
InChIInChI=1S/C16H14ClFO5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyMNOSYFBXUCZGCA-UHFFFAOYSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid (CID 54585642) is 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid?
The InChIKey is MNOSYFBXUCZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid?
2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid has a molecular weight of 372.80 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid is sourced from PubChem (CID 54585642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).