2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid

C17H12ClFO5S — CID 56594648

IUPAC2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H12ClFO5S/c1-25(22,23)14-5-6-15(19)11(9-14)2-3-12-8-13(18)4-7-16(12)24-10-17(20)21/h4-9H,10H2,1H3,(H,20,21)
InChIKeyKCJQHDUQYTVWEZ-UHFFFAOYSA-N
MW382.80 g/mol
LogP2.75
Rot. Bonds4

About 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 56594648) has the molecular formula C17H12ClFO5S and a molecular weight of 382.80 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID56594648
Molecular FormulaC17H12ClFO5S
Molecular Weight382.80 g/mol
Exact Mass382.01
IUPAC Name2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H12ClFO5S/c1-25(22,23)14-5-6-15(19)11(9-14)2-3-12-8-13(18)4-7-16(12)24-10-17(20)21/h4-9H,10H2,1H3,(H,20,21)
InChIKeyKCJQHDUQYTVWEZ-UHFFFAOYSA-N
XLogP2.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 56594648) is 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is KCJQHDUQYTVWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFO5S/c1-25(22,23)14-5-6-15(19)11(9-14)2-3-12-8-13(18)4-7-16(12)24-10-17(20)21/h4-9H,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 382.80 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).