2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid

C33H32O11S — CID 91485046

IUPAC2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
SMILESCOc1ccc(OCCOc2ccc(C(=O)O)c(OC(=O)c3ccc(OCCCS(=O)(=O)c4ccc(C)cc4)cc3O)c2)cc1
InChIInChI=1S/C33H32O11S/c1-22-4-12-27(13-5-22)45(38,39)19-3-16-41-25-10-14-28(30(34)20-25)33(37)44-31-21-26(11-15-29(31)32(35)36)43-18-17-42-24-8-6-23(40-2)7-9-24/h4-15,20-21,34H,3,16-19H2,1-2H3,(H,35,36)
InChIKeyBAZKFFPVHZQKJL-UHFFFAOYSA-N
MW636.68 g/mol
LogP5.33
Rot. Bonds15

About 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid

2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid (PubChem CID 91485046) has the molecular formula C33H32O11S and a molecular weight of 636.68 g/mol. Its IUPAC name is 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
PubChem CID91485046
Molecular FormulaC33H32O11S
Molecular Weight636.68 g/mol
Exact Mass636.17
IUPAC Name2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
SMILESCOc1ccc(OCCOc2ccc(C(=O)O)c(OC(=O)c3ccc(OCCCS(=O)(=O)c4ccc(C)cc4)cc3O)c2)cc1
InChIInChI=1S/C33H32O11S/c1-22-4-12-27(13-5-22)45(38,39)19-3-16-41-25-10-14-28(30(34)20-25)33(37)44-31-21-26(11-15-29(31)32(35)36)43-18-17-42-24-8-6-23(40-2)7-9-24/h4-15,20-21,34H,3,16-19H2,1-2H3,(H,35,36)
InChIKeyBAZKFFPVHZQKJL-UHFFFAOYSA-N
XLogP5.33
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

L 648051
CID 122010
(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
CID 164626397
2-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid
CID 19361970
2-[3-(4-Fluorophenyl)-7-methoxy-2-(4-methylsulfonylphenyl)-4-oxochromen-8-yl]acetic acid
CID 76314154
1-[5-(5-Acetyl-4-hydroxy-2-phenylmethoxyphenyl)sulfonyl-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 301402
Sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate
CID 23666068
4-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid
CID 14601416
4-[4-[3-(4-Acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid
CID 14850165
(3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid
CID 14850167
2-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid
CID 19361975
4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid
CID 19361979
4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid
CID 19361981

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
The IUPAC name of 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid (CID 91485046) is 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid is COc1ccc(OCCOc2ccc(C(=O)O)c(OC(=O)c3ccc(OCCCS(=O)(=O)c4ccc(C)cc4)cc3O)c2)cc1.
What is the InChIKey of 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
The InChIKey is BAZKFFPVHZQKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O11S/c1-22-4-12-27(13-5-22)45(38,39)19-3-16-41-25-10-14-28(30(34)20-25)33(37)44-31-21-26(11-15-29(31)32(35)36)43-18-17-42-24-8-6-23(40-2)7-9-24/h4-15,20-21,34H,3,16-19H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid?
2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid has a molecular weight of 636.68 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoyl]oxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 91485046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).