2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid

C16H12ClNO5S — CID 56595046

IUPAC2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H12ClNO5S/c1-24(21,22)14-6-11(8-18-9-14)2-3-12-7-13(17)4-5-15(12)23-10-16(19)20/h4-9H,10H2,1H3,(H,19,20)
InChIKeyVDBPAMQUGDSFAO-UHFFFAOYSA-N
MW365.79 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (PubChem CID 56595046) has the molecular formula C16H12ClNO5S and a molecular weight of 365.79 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
PubChem CID56595046
Molecular FormulaC16H12ClNO5S
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Name2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H12ClNO5S/c1-24(21,22)14-6-11(8-18-9-14)2-3-12-7-13(17)4-5-15(12)23-10-16(19)20/h4-9H,10H2,1H3,(H,19,20)
InChIKeyVDBPAMQUGDSFAO-UHFFFAOYSA-N
XLogP2.00
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid (CID 56595046) is 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is CS(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
The InChIKey is VDBPAMQUGDSFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5S/c1-24(21,22)14-6-11(8-18-9-14)2-3-12-7-13(17)4-5-15(12)23-10-16(19)20/h4-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid has a molecular weight of 365.79 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(5-methylsulfonyl-3-pyridinyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56595046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).