diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate

C25H24Cl2O11S3 — CID 89387092

IUPACdiethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate
SMILESCCOS(=O)(=O)c1ccc(Oc2ccc(C(=O)c3cc(Cl)ccc3Cl)cc2S(=O)(=O)OCC)c(S(=O)(=O)OCC)c1
InChIInChI=1S/C25H24Cl2O11S3/c1-4-35-39(29,30)18-9-12-22(24(15-18)41(33,34)37-6-3)38-21-11-7-16(13-23(21)40(31,32)36-5-2)25(28)19-14-17(26)8-10-20(19)27/h7-15H,4-6H2,1-3H3
InChIKeyFCMXUJMZHFGASS-UHFFFAOYSA-N
MW667.56 g/mol
LogP5.19
Rot. Bonds13

About diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate

diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate (PubChem CID 89387092) has the molecular formula C25H24Cl2O11S3 and a molecular weight of 667.56 g/mol. Its IUPAC name is diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate.

Molecular Properties

Compound Namediethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate
PubChem CID89387092
Molecular FormulaC25H24Cl2O11S3
Molecular Weight667.56 g/mol
Exact Mass665.99
IUPAC Namediethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate
SMILESCCOS(=O)(=O)c1ccc(Oc2ccc(C(=O)c3cc(Cl)ccc3Cl)cc2S(=O)(=O)OCC)c(S(=O)(=O)OCC)c1
InChIInChI=1S/C25H24Cl2O11S3/c1-4-35-39(29,30)18-9-12-22(24(15-18)41(33,34)37-6-3)38-21-11-7-16(13-23(21)40(31,32)36-5-2)25(28)19-14-17(26)8-10-20(19)27/h7-15H,4-6H2,1-3H3
InChIKeyFCMXUJMZHFGASS-UHFFFAOYSA-N
XLogP5.19
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate
CID 88568123
ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate
CID 87161316
5-(2,5-dichlorobenzoyl)-2-fluorobenzenesulfonyl chloride
CID 86048949
sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
CID 58782438
(3-bromo-4-propoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 104656991
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate
CID 87143319
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
(3-chloro-4-methoxyphenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 43161713
(2,5-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338246
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate
CID 58769497

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate?
The IUPAC name of diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate (CID 89387092) is diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate.
What is the SMILES notation for diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate?
The canonical SMILES for diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate is CCOS(=O)(=O)c1ccc(Oc2ccc(C(=O)c3cc(Cl)ccc3Cl)cc2S(=O)(=O)OCC)c(S(=O)(=O)OCC)c1.
What is the InChIKey of diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate?
The InChIKey is FCMXUJMZHFGASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2O11S3/c1-4-35-39(29,30)18-9-12-22(24(15-18)41(33,34)37-6-3)38-21-11-7-16(13-23(21)40(31,32)36-5-2)25(28)19-14-17(26)8-10-20(19)27/h7-15H,4-6H2,1-3H3.
What are the key properties of diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate?
diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate has a molecular weight of 667.56 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate is sourced from PubChem (CID 89387092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).