[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate

C18H18Cl2O4S — CID 87143319

IUPAC[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate
SMILESCC(C)(C)CS(=O)(=O)Oc1cccc(C(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C18H18Cl2O4S/c1-18(2,3)11-25(22,23)24-14-6-4-5-12(9-14)17(21)15-10-13(19)7-8-16(15)20/h4-10H,11H2,1-3H3
InChIKeyCNYTUWLPJBREOX-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.98
Rot. Bonds5

About [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate

[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate (PubChem CID 87143319) has the molecular formula C18H18Cl2O4S and a molecular weight of 401.31 g/mol. Its IUPAC name is [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate.

Molecular Properties

Compound Name[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate
PubChem CID87143319
Molecular FormulaC18H18Cl2O4S
Molecular Weight401.31 g/mol
Exact Mass400.03
IUPAC Name[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate
SMILESCC(C)(C)CS(=O)(=O)Oc1cccc(C(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C18H18Cl2O4S/c1-18(2,3)11-25(22,23)24-14-6-4-5-12(9-14)17(21)15-10-13(19)7-8-16(15)20/h4-10H,11H2,1-3H3
InChIKeyCNYTUWLPJBREOX-UHFFFAOYSA-N
XLogP4.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
(2,4-dichlorophenyl)-(3-propoxyphenyl)methanone
CID 63492692
(5-chloro-2-methylphenyl)-(3-cyclopropyloxyphenyl)methanone
CID 115813157
(2,5-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 43344611
(4-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 114962459
5-(2,5-dichlorobenzoyl)-2-fluorobenzenesulfonyl chloride
CID 86048949
3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 23539910
2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate
CID 88568123
4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 23539912
diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate
CID 89387092
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
(5-chloro-2-fluorophenyl)-(3-chlorophenyl)methanone
CID 112694065

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate?
The IUPAC name of [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate (CID 87143319) is [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate.
What is the SMILES notation for [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate?
The canonical SMILES for [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate is CC(C)(C)CS(=O)(=O)Oc1cccc(C(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate?
The InChIKey is CNYTUWLPJBREOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O4S/c1-18(2,3)11-25(22,23)24-14-6-4-5-12(9-14)17(21)15-10-13(19)7-8-16(15)20/h4-10H,11H2,1-3H3.
What are the key properties of [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate?
[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate has a molecular weight of 401.31 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate is sourced from PubChem (CID 87143319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).