8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid

C23H14Cl2O5S — CID 89065480

IUPAC8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid
SMILESO=C(c1ccc(Oc2cccc3cccc(S(=O)(=O)O)c23)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H14Cl2O5S/c24-16-9-12-19(25)18(13-16)23(26)15-7-10-17(11-8-15)30-20-5-1-3-14-4-2-6-21(22(14)20)31(27,28)29/h1-13H,(H,27,28,29)
InChIKeyDGOLPJIUTMPIHL-UHFFFAOYSA-N
MW473.33 g/mol
LogP6.42
Rot. Bonds5

About 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid

8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid (PubChem CID 89065480) has the molecular formula C23H14Cl2O5S and a molecular weight of 473.33 g/mol. Its IUPAC name is 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid
PubChem CID89065480
Molecular FormulaC23H14Cl2O5S
Molecular Weight473.33 g/mol
Exact Mass471.99
IUPAC Name8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid
SMILESO=C(c1ccc(Oc2cccc3cccc(S(=O)(=O)O)c23)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H14Cl2O5S/c24-16-9-12-19(25)18(13-16)23(26)15-7-10-17(11-8-15)30-20-5-1-3-14-4-2-6-21(22(14)20)31(27,28)29/h1-13H,(H,27,28,29)
InChIKeyDGOLPJIUTMPIHL-UHFFFAOYSA-N
XLogP6.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59330874
[2-[4-[4-[2-(4-chlorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-chlorophenyl)methanone
CID 22633805
[2-(2,5-dichlorophenyl)phenyl]-(4-phenoxyphenyl)methanone
CID 139963055
1-[4-(2,5-dichlorophenyl)sulfonylphenoxy]-8-(trioxidanylsulfanyl)naphthalene
CID 59330951
3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58711238
sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
CID 58782438
(2,5-dichloro-3-phenoxyphenyl)-(4-phenoxyphenyl)methanone
CID 69006998
[4-[5-[4-(4-chlorobenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-[4-[7-[4-(4-chlorobenzoyl)phenoxy]naphthalen-2-yl]oxyphenyl]methanone
CID 59755419
[4-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]phenyl]methyl]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 58607338
5-(2,5-dichlorobenzoyl)-2-fluorobenzenesulfonyl chloride
CID 86048949
[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate
CID 87143319
2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
CID 102497463

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid (CID 89065480) is 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid is O=C(c1ccc(Oc2cccc3cccc(S(=O)(=O)O)c23)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid?
The InChIKey is DGOLPJIUTMPIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2O5S/c24-16-9-12-19(25)18(13-16)23(26)15-7-10-17(11-8-15)30-20-5-1-3-14-4-2-6-21(22(14)20)31(27,28)29/h1-13H,(H,27,28,29).
What are the key properties of 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid?
8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid has a molecular weight of 473.33 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid is sourced from PubChem (CID 89065480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).