2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid

C17H13ClO5S — CID 56594515

IUPAC2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H13ClO5S/c1-24(21,22)15-4-2-3-12(9-15)5-6-13-10-14(18)7-8-16(13)23-11-17(19)20/h2-4,7-10H,11H2,1H3,(H,19,20)
InChIKeyJMRXNOXXEJZBMU-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.61
Rot. Bonds4

About 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 56594515) has the molecular formula C17H13ClO5S and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID56594515
Molecular FormulaC17H13ClO5S
Molecular Weight364.81 g/mol
Exact Mass364.02
IUPAC Name2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H13ClO5S/c1-24(21,22)15-4-2-3-12(9-15)5-6-13-10-14(18)7-8-16(13)23-11-17(19)20/h2-4,7-10H,11H2,1H3,(H,19,20)
InChIKeyJMRXNOXXEJZBMU-UHFFFAOYSA-N
XLogP2.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.61
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-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 56594515) is 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is JMRXNOXXEJZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO5S/c1-24(21,22)15-4-2-3-12(9-15)5-6-13-10-14(18)7-8-16(13)23-11-17(19)20/h2-4,7-10H,11H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 364.81 g/mol, XLogP of 2.61, 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-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).