4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid

C38H26O8S — CID 22404867

IUPAC4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(C(=O)O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H26O8S/c39-37(40)29-5-1-25(2-6-29)27-9-13-31(14-10-27)45-33-17-21-35(22-18-33)47(43,44)36-23-19-34(20-24-36)46-32-15-11-28(12-16-32)26-3-7-30(8-4-26)38(41)42/h1-24H,(H,39,40)(H,41,42)
InChIKeyYFSBZFOXSALPSN-UHFFFAOYSA-N
MW642.69 g/mol
LogP8.83
Rot. Bonds10

About 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid

4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid (PubChem CID 22404867) has the molecular formula C38H26O8S and a molecular weight of 642.69 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
PubChem CID22404867
Molecular FormulaC38H26O8S
Molecular Weight642.69 g/mol
Exact Mass642.13
IUPAC Name4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(C(=O)O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H26O8S/c39-37(40)29-5-1-25(2-6-29)27-9-13-31(14-10-27)45-33-17-21-35(22-18-33)47(43,44)36-23-19-34(20-24-36)46-32-15-11-28(12-16-32)26-3-7-30(8-4-26)38(41)42/h1-24H,(H,39,40)(H,41,42)
InChIKeyYFSBZFOXSALPSN-UHFFFAOYSA-N
XLogP8.83
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[4-[4-[4-(4-phenylphenoxy)phenyl]sulfonylphenoxy]phenyl]phenol
CID 155639778
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237
methane;(4-methoxyphenyl)-[4-[4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 158386914
4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid
CID 58302578
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
(4-methoxyphenyl)-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]phenol
CID 157225733
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
CID 173009795
CID 173009795

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid (CID 22404867) is 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(C(=O)O)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid?
The InChIKey is YFSBZFOXSALPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O8S/c39-37(40)29-5-1-25(2-6-29)27-9-13-31(14-10-27)45-33-17-21-35(22-18-33)47(43,44)36-23-19-34(20-24-36)46-32-15-11-28(12-16-32)26-3-7-30(8-4-26)38(41)42/h1-24H,(H,39,40)(H,41,42).
What are the key properties of 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid?
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid has a molecular weight of 642.69 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid is sourced from PubChem (CID 22404867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).