sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate

C13H7Cl2NaO4S — CID 58782438

IUPACsodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
SMILESO=C(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Cl)ccc1Cl.[Na+]
InChIInChI=1S/C13H8Cl2O4S.Na/c14-9-3-6-12(15)11(7-9)13(16)8-1-4-10(5-2-8)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyFXMHMCSMRNXRKI-UHFFFAOYSA-M
MW353.16 g/mol
LogP0.13
Rot. Bonds3

About sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate

sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate (PubChem CID 58782438) has the molecular formula C13H7Cl2NaO4S and a molecular weight of 353.16 g/mol. Its IUPAC name is sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
PubChem CID58782438
Molecular FormulaC13H7Cl2NaO4S
Molecular Weight353.16 g/mol
Exact Mass351.93
IUPAC Namesodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
SMILESO=C(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Cl)ccc1Cl.[Na+]
InChIInChI=1S/C13H8Cl2O4S.Na/c14-9-3-6-12(15)11(7-9)13(16)8-1-4-10(5-2-8)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyFXMHMCSMRNXRKI-UHFFFAOYSA-M
XLogP0.13
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl)-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]methanone
CID 59370934
(2,5-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338246
5-(2,5-dichlorobenzoyl)-2-fluorobenzenesulfonyl chloride
CID 86048949
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
(2,5-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 43344611
4-chloro-3-(4-chlorobenzoyl)benzoyl bromide
CID 87246560
5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59330874
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
(2-chloro-4,5-difluorophenyl)-(4-chlorophenyl)methanone
CID 107475645
(4-chloro-2-methylphenyl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 67720132

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate?
The IUPAC name of sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate (CID 58782438) is sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate?
The canonical SMILES for sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate is O=C(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Cl)ccc1Cl.[Na+].
What is the InChIKey of sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate?
The InChIKey is FXMHMCSMRNXRKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8Cl2O4S.Na/c14-9-3-6-12(15)11(7-9)13(16)8-1-4-10(5-2-8)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate?
sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate has a molecular weight of 353.16 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate is sourced from PubChem (CID 58782438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).