2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid

C19H16Cl2O5S — CID 46866378

IUPAC2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H16Cl2O5S/c1-12(2)27(24,25)16-6-7-17(21)13(10-16)3-4-14-9-15(20)5-8-18(14)26-11-19(22)23/h5-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyVJZSIKLDYXSROZ-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.04
Rot. Bonds5

About 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 46866378) has the molecular formula C19H16Cl2O5S and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID46866378
Molecular FormulaC19H16Cl2O5S
Molecular Weight427.31 g/mol
Exact Mass426.01
IUPAC Name2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H16Cl2O5S/c1-12(2)27(24,25)16-6-7-17(21)13(10-16)3-4-14-9-15(20)5-8-18(14)26-11-19(22)23/h5-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyVJZSIKLDYXSROZ-UHFFFAOYSA-N
XLogP4.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.04
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-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 46866378) is 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CC(C)S(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is VJZSIKLDYXSROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O5S/c1-12(2)27(24,25)16-6-7-17(21)13(10-16)3-4-14-9-15(20)5-8-18(14)26-11-19(22)23/h5-10,12H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 427.31 g/mol, XLogP of 4.04, 5 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-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46866378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).