2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid

C26H18O10S2 — CID 28519

IUPAC2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)c1cccc(-c2cccc(S(=O)(=O)Oc3ccccc3C(=O)O)c2)c1
InChIInChI=1S/C26H18O10S2/c27-25(28)21-11-1-3-13-23(21)35-37(31,32)19-9-5-7-17(15-19)18-8-6-10-20(16-18)38(33,34)36-24-14-4-2-12-22(24)26(29)30/h1-16H,(H,27,28)(H,29,30)
InChIKeyXJRJMDCIUQVYSI-UHFFFAOYSA-N
MW554.55 g/mol
LogP4.29
Rot. Bonds9

About 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid

2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid (PubChem CID 28519) has the molecular formula C26H18O10S2 and a molecular weight of 554.55 g/mol. Its IUPAC name is 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid.

Molecular Properties

Compound Name2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid
PubChem CID28519
Molecular FormulaC26H18O10S2
Molecular Weight554.55 g/mol
Exact Mass554.03
IUPAC Name2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)c1cccc(-c2cccc(S(=O)(=O)Oc3ccccc3C(=O)O)c2)c1
InChIInChI=1S/C26H18O10S2/c27-25(28)21-11-1-3-13-23(21)35-37(31,32)19-9-5-7-17(15-19)18-8-6-10-20(16-18)38(33,34)36-24-14-4-2-12-22(24)26(29)30/h1-16H,(H,27,28)(H,29,30)
InChIKeyXJRJMDCIUQVYSI-UHFFFAOYSA-N
XLogP4.29
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Tributylstannyl 2-hydroxy-5-(((tributylstannyl)oxy)sulfonyl)benzoate
CID 16683085
Sulfosalicylic acid dihydrate
CID 2723734
2-(4-Methylphenyl)sulfonyloxybenzoic acid
CID 253143
5-Sulfosalicylate
CID 54675837
Triphenylsulfonium salicylate
CID 54691708
chromoxane cyanin R free acid
CID 6335415
Triphenyltin 5-sulfosalicylate
CID 16712019
Bleisalicylat
CID 129632498
Tetrakis(2-hydroxybenzoic acid);titanium
CID 129674574
Disodium bis(2-carboxy-4-sulfophenolate)
CID 129734414
5-Ssa pentahydrate
CID 129773210
5-[(3-Carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate
CID 54676528

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid?
The IUPAC name of 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid (CID 28519) is 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid.
What is the SMILES notation for 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid?
The canonical SMILES for 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid is O=C(O)c1ccccc1OS(=O)(=O)c1cccc(-c2cccc(S(=O)(=O)Oc3ccccc3C(=O)O)c2)c1.
What is the InChIKey of 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid?
The InChIKey is XJRJMDCIUQVYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O10S2/c27-25(28)21-11-1-3-13-23(21)35-37(31,32)19-9-5-7-17(15-19)18-8-6-10-20(16-18)38(33,34)36-24-14-4-2-12-22(24)26(29)30/h1-16H,(H,27,28)(H,29,30).
What are the key properties of 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid?
2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid has a molecular weight of 554.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid is sourced from PubChem (CID 28519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).