3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid

C26H16Cl2O10S3 — CID 89107611

IUPAC3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1cc(S(=O)(=O)c2ccc(Cl)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)ccc1Cl
InChIInChI=1S/C26H16Cl2O10S3/c27-23-9-7-17(13-21(23)25(29)15-3-1-5-19(11-15)40(33,34)35)39(31,32)18-8-10-24(28)22(14-18)26(30)16-4-2-6-20(12-16)41(36,37)38/h1-14H,(H,33,34,35)(H,36,37,38)
InChIKeyVTBQACHOPZHURY-UHFFFAOYSA-N
MW655.51 g/mol
LogP4.78
Rot. Bonds8

About 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid

3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid (PubChem CID 89107611) has the molecular formula C26H16Cl2O10S3 and a molecular weight of 655.51 g/mol. Its IUPAC name is 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
PubChem CID89107611
Molecular FormulaC26H16Cl2O10S3
Molecular Weight655.51 g/mol
Exact Mass653.93
IUPAC Name3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1cc(S(=O)(=O)c2ccc(Cl)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)ccc1Cl
InChIInChI=1S/C26H16Cl2O10S3/c27-23-9-7-17(13-21(23)25(29)15-3-1-5-19(11-15)40(33,34)35)39(31,32)18-8-10-24(28)22(14-18)26(30)16-4-2-6-20(12-16)41(36,37)38/h1-14H,(H,33,34,35)(H,36,37,38)
InChIKeyVTBQACHOPZHURY-UHFFFAOYSA-N
XLogP4.78
TPSA177.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
CID 87378552
CID 87378552
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
2-(4-chloro-3-sulfobenzoyl)benzoic acid
CID 12850057
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
sodium;3-acetylbenzenesulfonic acid;hydride
CID 173448787
3-propanoylbenzenesulfonic acid
CID 148597255
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
CID 174989035
CID 174989035
3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
CID 89107671
4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 87485430

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The IUPAC name of 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid (CID 89107611) is 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid is O=C(c1cccc(S(=O)(=O)O)c1)c1cc(S(=O)(=O)c2ccc(Cl)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The InChIKey is VTBQACHOPZHURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2O10S3/c27-23-9-7-17(13-21(23)25(29)15-3-1-5-19(11-15)40(33,34)35)39(31,32)18-8-10-24(28)22(14-18)26(30)16-4-2-6-20(12-16)41(36,37)38/h1-14H,(H,33,34,35)(H,36,37,38).
What are the key properties of 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid has a molecular weight of 655.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 89107611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).