2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid

C25H21ClO5S — CID 56594779

IUPAC2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)CCc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C25H21ClO5S/c1-18-7-11-23(32(29,30)14-13-19-5-3-2-4-6-19)16-20(18)8-9-21-15-22(26)10-12-24(21)31-17-25(27)28/h2-7,10-12,15-16H,13-14,17H2,1H3,(H,27,28)
InChIKeyZJNNSNMEIQYWSP-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.53
Rot. Bonds7

About 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid (PubChem CID 56594779) has the molecular formula C25H21ClO5S and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid
PubChem CID56594779
Molecular FormulaC25H21ClO5S
Molecular Weight468.96 g/mol
Exact Mass468.08
IUPAC Name2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)CCc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C25H21ClO5S/c1-18-7-11-23(32(29,30)14-13-19-5-3-2-4-6-19)16-20(18)8-9-21-15-22(26)10-12-24(21)31-17-25(27)28/h2-7,10-12,15-16H,13-14,17H2,1H3,(H,27,28)
InChIKeyZJNNSNMEIQYWSP-UHFFFAOYSA-N
XLogP4.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.53
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-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid (CID 56594779) is 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid is Cc1ccc(S(=O)(=O)CCc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is ZJNNSNMEIQYWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO5S/c1-18-7-11-23(32(29,30)14-13-19-5-3-2-4-6-19)16-20(18)8-9-21-15-22(26)10-12-24(21)31-17-25(27)28/h2-7,10-12,15-16H,13-14,17H2,1H3,(H,27,28).
What are the key properties of 2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 468.96 g/mol, XLogP of 4.53, 7 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-methyl-5-(2-phenylethylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).