dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate

C12H6Cl2K2O8S3 — CID 23071661

IUPACdipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1Cl.[K+].[K+]
InChIInChI=1S/C12H8Cl2O8S3.2K/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyMVLQPZSHYZLZKZ-UHFFFAOYSA-L
MW523.48 g/mol
LogP-4.36
Rot. Bonds4

About dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate

dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate (PubChem CID 23071661) has the molecular formula C12H6Cl2K2O8S3 and a molecular weight of 523.48 g/mol. Its IUPAC name is dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate.

Molecular Properties

Compound Namedipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
PubChem CID23071661
Molecular FormulaC12H6Cl2K2O8S3
Molecular Weight523.48 g/mol
Exact Mass521.79
IUPAC Namedipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1Cl.[K+].[K+]
InChIInChI=1S/C12H8Cl2O8S3.2K/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyMVLQPZSHYZLZKZ-UHFFFAOYSA-L
XLogP-4.36
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 5-4.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
CID 59487946
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
CID 1101755
1-chloro-4-(4-chloro-3-iodophenyl)sulfonyl-2-iodobenzene
CID 90274683
sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 50998749
sodium 2,4,5-trichlorobenzenesulfonate
CID 23673597
2-chlorobenzenesulfonate;rubidium(1+)
CID 139842295
1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene
CID 1069375
4-chloro-3-methylsulfonylbenzenesulfonyl chloride
CID 54596108
1-bromo-4-(4-bromo-3-chlorophenyl)sulfonyl-2-chlorobenzene
CID 2388443
2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate
CID 7241638

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate?
The IUPAC name of dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate (CID 23071661) is dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate.
What is the SMILES notation for dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate?
The canonical SMILES for dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1Cl.[K+].[K+].
What is the InChIKey of dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate?
The InChIKey is MVLQPZSHYZLZKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8Cl2O8S3.2K/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate?
dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate has a molecular weight of 523.48 g/mol, XLogP of -4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate is sourced from PubChem (CID 23071661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).