2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid

C22H15ClO5S — CID 67008464

IUPAC2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(O)(O)c1ccccc1-2
InChIInChI=1S/C22H15ClO5S/c23-16-8-10-19(28-13-22(24)25)15(12-16)7-5-14-6-9-18-17-3-1-2-4-20(17)29(26,27)21(18)11-14/h1-4,6,8-12,26-27H,13H2,(H,24,25)
InChIKeyYRWTWJRGMJAUHK-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.35
Rot. Bonds3

About 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid (PubChem CID 67008464) has the molecular formula C22H15ClO5S and a molecular weight of 426.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid
PubChem CID67008464
Molecular FormulaC22H15ClO5S
Molecular Weight426.88 g/mol
Exact Mass426.03
IUPAC Name2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(O)(O)c1ccccc1-2
InChIInChI=1S/C22H15ClO5S/c23-16-8-10-19(28-13-22(24)25)15(12-16)7-5-14-6-9-18-17-3-1-2-4-20(17)29(26,27)21(18)11-14/h1-4,6,8-12,26-27H,13H2,(H,24,25)
InChIKeyYRWTWJRGMJAUHK-UHFFFAOYSA-N
XLogP5.35
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865523
2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
CID 46865878
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
CID 58522046
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
CID 46865090
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 56595313
2-[2-(2-bromobenzoyl)-4-chlorophenoxy]acetic acid
CID 11653576

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid (CID 67008464) is 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(O)(O)c1ccccc1-2.
What is the InChIKey of 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid?
The InChIKey is YRWTWJRGMJAUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClO5S/c23-16-8-10-19(28-13-22(24)25)15(12-16)7-5-14-6-9-18-17-3-1-2-4-20(17)29(26,27)21(18)11-14/h1-4,6,8-12,26-27H,13H2,(H,24,25).
What are the key properties of 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid has a molecular weight of 426.88 g/mol, XLogP of 5.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 67008464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).