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

C23H16Cl2O5S — CID 46865198

IUPAC2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C23H16Cl2O5S/c1-31(28,29)22-11-15(6-9-20(22)16-3-2-4-18(24)12-16)5-7-17-13-19(25)8-10-21(17)30-14-23(26)27/h2-4,6,8-13H,14H2,1H3,(H,26,27)
InChIKeyDHFIQLGMPRTJMT-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.93
Rot. Bonds5

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

2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid (PubChem CID 46865198) has the molecular formula C23H16Cl2O5S and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid
PubChem CID46865198
Molecular FormulaC23H16Cl2O5S
Molecular Weight475.35 g/mol
Exact Mass474.01
IUPAC Name2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C23H16Cl2O5S/c1-31(28,29)22-11-15(6-9-20(22)16-3-2-4-18(24)12-16)5-7-17-13-19(25)8-10-21(17)30-14-23(26)27/h2-4,6,8-13H,14H2,1H3,(H,26,27)
InChIKeyDHFIQLGMPRTJMT-UHFFFAOYSA-N
XLogP4.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.93
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-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid (CID 46865198) is 2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid is CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is DHFIQLGMPRTJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2O5S/c1-31(28,29)22-11-15(6-9-20(22)16-3-2-4-18(24)12-16)5-7-17-13-19(25)8-10-21(17)30-14-23(26)27/h2-4,6,8-13H,14H2,1H3,(H,26,27).
What are the key properties of 2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 475.35 g/mol, XLogP of 4.93, 5 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-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).