5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid

C23H17Cl2NO5S3 — CID 174589181

IUPAC5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid
SMILESO=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)Oc1ccc(C2=CC(S(=O)(=O)O)SS2)cc1
InChIInChI=1S/C23H17Cl2NO5S3/c24-17-5-3-6-18(25)23(17)26-19-7-2-1-4-15(19)12-21(27)31-16-10-8-14(9-11-16)20-13-22(33-32-20)34(28,29)30/h1-11,13,22,26H,12H2,(H,28,29,30)
InChIKeyWDGHSOUXLFTTLE-UHFFFAOYSA-N
MW554.50 g/mol
LogP6.83
Rot. Bonds7

About 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid

5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid (PubChem CID 174589181) has the molecular formula C23H17Cl2NO5S3 and a molecular weight of 554.50 g/mol. Its IUPAC name is 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid.

Molecular Properties

Compound Name5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid
PubChem CID174589181
Molecular FormulaC23H17Cl2NO5S3
Molecular Weight554.50 g/mol
Exact Mass552.96
IUPAC Name5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid
SMILESO=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)Oc1ccc(C2=CC(S(=O)(=O)O)SS2)cc1
InChIInChI=1S/C23H17Cl2NO5S3/c24-17-5-3-6-18(25)23(17)26-19-7-2-1-4-15(19)12-21(27)31-16-10-8-14(9-11-16)20-13-22(33-32-20)34(28,29)30/h1-11,13,22,26H,12H2,(H,28,29,30)
InChIKeyWDGHSOUXLFTTLE-UHFFFAOYSA-N
XLogP6.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 76698678
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
1,3-dihydroxypropan-2-yl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 90057801
(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
phenyl 2-[2-(2-chloro-6-fluoroanilino)-5-phenylphenyl]acetate
CID 142698564
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethylazanium
CID 59352016
2-(2-aminoethoxy)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;hydrochloride
CID 25230838

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid?
The IUPAC name of 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid (CID 174589181) is 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid.
What is the SMILES notation for 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid?
The canonical SMILES for 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid is O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)Oc1ccc(C2=CC(S(=O)(=O)O)SS2)cc1.
What is the InChIKey of 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid?
The InChIKey is WDGHSOUXLFTTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO5S3/c24-17-5-3-6-18(25)23(17)26-19-7-2-1-4-15(19)12-21(27)31-16-10-8-14(9-11-16)20-13-22(33-32-20)34(28,29)30/h1-11,13,22,26H,12H2,(H,28,29,30).
What are the key properties of 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid?
5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid has a molecular weight of 554.50 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyphenyl]-3H-dithiole-3-sulfonic acid is sourced from PubChem (CID 174589181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).