5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid

C25H16Cl2O8S2 — CID 59330874

IUPAC5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid
SMILESO=C(c1ccc(Oc2ccc(-c3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C25H16Cl2O8S2/c26-17-5-12-23(27)22(13-17)25(28)16-1-6-18(7-2-16)35-19-8-11-21(24(14-19)37(32,33)34)15-3-9-20(10-4-15)36(29,30)31/h1-14H,(H,29,30,31)(H,32,33,34)
InChIKeyCFNHJIPRBFGXJP-UHFFFAOYSA-N
MW579.44 g/mol
LogP6.18
Rot. Bonds7

About 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid

5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid (PubChem CID 59330874) has the molecular formula C25H16Cl2O8S2 and a molecular weight of 579.44 g/mol. Its IUPAC name is 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid
PubChem CID59330874
Molecular FormulaC25H16Cl2O8S2
Molecular Weight579.44 g/mol
Exact Mass577.97
IUPAC Name5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid
SMILESO=C(c1ccc(Oc2ccc(-c3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C25H16Cl2O8S2/c26-17-5-12-23(27)22(13-17)25(28)16-1-6-18(7-2-16)35-19-8-11-21(24(14-19)37(32,33)34)15-3-9-20(10-4-15)36(29,30)31/h1-14H,(H,29,30,31)(H,32,33,34)
InChIKeyCFNHJIPRBFGXJP-UHFFFAOYSA-N
XLogP6.18
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.44
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid
CID 89065480
sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
CID 58782438
2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate
CID 88568123
[2-(2,5-dichlorophenyl)phenyl]-(4-phenoxyphenyl)methanone
CID 139963055
CID 172733861
CID 172733861
2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
CID 102497463
[4-[6-[4-(4-chlorobenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone;(4-chlorophenyl)-[4-[4-[2-[3-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]phenyl]methanone;3-[2-[4-[4-[4-[2-[3-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid;[4-[5-[4-(4-methylbenzoyl)phenoxy]naphthalen-2-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 158948432
[4-[3-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-[4-[4-[9-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]methanone;4-[4-[2-methyl-5-[4-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]benzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 91480761
5-(2,5-dichlorobenzoyl)-2-fluorobenzenesulfonyl chloride
CID 86048949
CID 87064436
CID 87064436
[4-[3-(4-chlorophenyl)-4-[4-(4-fluorobenzoyl)phenoxy]phenoxy]phenyl]-(4-fluorophenyl)methanone
CID 101215966
CID 173009795
CID 173009795

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid (CID 59330874) is 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid is O=C(c1ccc(Oc2ccc(-c3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid?
The InChIKey is CFNHJIPRBFGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2O8S2/c26-17-5-12-23(27)22(13-17)25(28)16-1-6-18(7-2-16)35-19-8-11-21(24(14-19)37(32,33)34)15-3-9-20(10-4-15)36(29,30)31/h1-14H,(H,29,30,31)(H,32,33,34).
What are the key properties of 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid?
5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid has a molecular weight of 579.44 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 59330874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).