2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid

C24H19ClO5S — CID 56594653

IUPAC2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C24H19ClO5S/c1-17-7-11-22(31(28,29)16-18-5-3-2-4-6-18)14-19(17)8-9-20-13-21(25)10-12-23(20)30-15-24(26)27/h2-7,10-14H,15-16H2,1H3,(H,26,27)
InChIKeyPQWYAEKOFJGWSQ-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.49
Rot. Bonds6

About 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid

2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid (PubChem CID 56594653) has the molecular formula C24H19ClO5S and a molecular weight of 454.93 g/mol. Its IUPAC name is 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid
PubChem CID56594653
Molecular FormulaC24H19ClO5S
Molecular Weight454.93 g/mol
Exact Mass454.06
IUPAC Name2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C24H19ClO5S/c1-17-7-11-22(31(28,29)16-18-5-3-2-4-6-18)14-19(17)8-9-20-13-21(25)10-12-23(20)30-15-24(26)27/h2-7,10-14H,15-16H2,1H3,(H,26,27)
InChIKeyPQWYAEKOFJGWSQ-UHFFFAOYSA-N
XLogP4.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.49
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-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid (CID 56594653) is 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid is Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid?
The InChIKey is PQWYAEKOFJGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClO5S/c1-17-7-11-22(31(28,29)16-18-5-3-2-4-6-18)14-19(17)8-9-20-13-21(25)10-12-23(20)30-15-24(26)27/h2-7,10-14H,15-16H2,1H3,(H,26,27).
What are the key properties of 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid?
2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid has a molecular weight of 454.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-benzylsulfonyl-2-methylphenyl)ethynyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 56594653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).