potassium 3-(benzenesulfonyl)benzenesulfonate

C12H9KO5S2 — CID 23686562

IUPACpotassium 3-(benzenesulfonyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(S(=O)(=O)c2ccccc2)c1.[K+]
InChIInChI=1S/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1
InChIKeyHGJYOHAIVZXUML-UHFFFAOYSA-M
MW336.43 g/mol
LogP-1.57
Rot. Bonds3

About potassium 3-(benzenesulfonyl)benzenesulfonate

potassium 3-(benzenesulfonyl)benzenesulfonate (PubChem CID 23686562) has the molecular formula C12H9KO5S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is potassium 3-(benzenesulfonyl)benzenesulfonate.

Molecular Properties

Compound Namepotassium 3-(benzenesulfonyl)benzenesulfonate
PubChem CID23686562
Molecular FormulaC12H9KO5S2
Molecular Weight336.43 g/mol
Exact Mass335.95
IUPAC Namepotassium 3-(benzenesulfonyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(S(=O)(=O)c2ccccc2)c1.[K+]
InChIInChI=1S/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1
InChIKeyHGJYOHAIVZXUML-UHFFFAOYSA-M
XLogP-1.57
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 31386
CID 31386
CID 13679
CID 13679
CID 69036
CID 69036
CID 85330
CID 85330
CID 76948
CID 76948
CID 67842
CID 67842
CID 5367099
CID 5367099
CID 67556
CID 67556
CID 161446
CID 161446
CID 257516
CID 257516
CID 5383944
CID 5383944
CID 138142
CID 138142

Frequently Asked Questions

What is the IUPAC name of potassium 3-(benzenesulfonyl)benzenesulfonate?
The IUPAC name of potassium 3-(benzenesulfonyl)benzenesulfonate (CID 23686562) is potassium 3-(benzenesulfonyl)benzenesulfonate.
What is the SMILES notation for potassium 3-(benzenesulfonyl)benzenesulfonate?
The canonical SMILES for potassium 3-(benzenesulfonyl)benzenesulfonate is O=S(=O)([O-])c1cccc(S(=O)(=O)c2ccccc2)c1.[K+].
What is the InChIKey of potassium 3-(benzenesulfonyl)benzenesulfonate?
The InChIKey is HGJYOHAIVZXUML-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 3-(benzenesulfonyl)benzenesulfonate?
potassium 3-(benzenesulfonyl)benzenesulfonate has a molecular weight of 336.43 g/mol, XLogP of -1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(benzenesulfonyl)benzenesulfonate is sourced from PubChem (CID 23686562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).