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

C23H17ClO5S — CID 46866480

IUPAC2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C23H17ClO5S/c1-16-7-11-21(30(27,28)20-5-3-2-4-6-20)14-17(16)8-9-18-13-19(24)10-12-22(18)29-15-23(25)26/h2-7,10-14H,15H2,1H3,(H,25,26)
InChIKeyONUHAMHIYVJDSO-UHFFFAOYSA-N
MW440.90 g/mol
LogP4.34
Rot. Bonds5

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

2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid (PubChem CID 46866480) has the molecular formula C23H17ClO5S and a molecular weight of 440.90 g/mol. Its IUPAC name is 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid
PubChem CID46866480
Molecular FormulaC23H17ClO5S
Molecular Weight440.90 g/mol
Exact Mass440.05
IUPAC Name2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C23H17ClO5S/c1-16-7-11-21(30(27,28)20-5-3-2-4-6-20)14-17(16)8-9-18-13-19(24)10-12-22(18)29-15-23(25)26/h2-7,10-14H,15H2,1H3,(H,25,26)
InChIKeyONUHAMHIYVJDSO-UHFFFAOYSA-N
XLogP4.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.34
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-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid (CID 46866480) is 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid is Cc1ccc(S(=O)(=O)c2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid?
The InChIKey is ONUHAMHIYVJDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO5S/c1-16-7-11-21(30(27,28)20-5-3-2-4-6-20)14-17(16)8-9-18-13-19(24)10-12-22(18)29-15-23(25)26/h2-7,10-14H,15H2,1H3,(H,25,26).
What are the key properties of 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid?
2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid has a molecular weight of 440.90 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-(benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 46866480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).