2-(4-methylphenyl)sulfonylbenzenesulfonate

C13H11O5S2- — CID 22251002

IUPAC2-(4-methylphenyl)sulfonylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H12O5S2/c1-10-6-8-11(9-7-10)19(14,15)12-4-2-3-5-13(12)20(16,17)18/h2-9H,1H3,(H,16,17,18)/p-1
InChIKeyZWQXWWBRMRVNTM-UHFFFAOYSA-M
MW311.36 g/mol
LogP1.73
Rot. Bonds3

About 2-(4-methylphenyl)sulfonylbenzenesulfonate

2-(4-methylphenyl)sulfonylbenzenesulfonate (PubChem CID 22251002) has the molecular formula C13H11O5S2- and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylbenzenesulfonate
PubChem CID22251002
Molecular FormulaC13H11O5S2-
Molecular Weight311.36 g/mol
Exact Mass311.01
IUPAC Name2-(4-methylphenyl)sulfonylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H12O5S2/c1-10-6-8-11(9-7-10)19(14,15)12-4-2-3-5-13(12)20(16,17)18/h2-9H,1H3,(H,16,17,18)/p-1
InChIKeyZWQXWWBRMRVNTM-UHFFFAOYSA-M
XLogP1.73
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.73
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

1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
2-(4-methylphenyl)sulfonylphenol
CID 10879464
1,2,3-tris-(4-methylphenyl)sulfonylbenzene
CID 18699518
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene
CID 25260253
N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide
CID 21141410
1,2-bis(benzenesulfonyl)benzene
CID 19980733
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
disodium;2-(4-methylphenyl)benzene-1,3-disulfonate
CID 172862154

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylbenzenesulfonate?
The IUPAC name of 2-(4-methylphenyl)sulfonylbenzenesulfonate (CID 22251002) is 2-(4-methylphenyl)sulfonylbenzenesulfonate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylbenzenesulfonate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylbenzenesulfonate is Cc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylbenzenesulfonate?
The InChIKey is ZWQXWWBRMRVNTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O5S2/c1-10-6-8-11(9-7-10)19(14,15)12-4-2-3-5-13(12)20(16,17)18/h2-9H,1H3,(H,16,17,18)/p-1.
What are the key properties of 2-(4-methylphenyl)sulfonylbenzenesulfonate?
2-(4-methylphenyl)sulfonylbenzenesulfonate has a molecular weight of 311.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylbenzenesulfonate is sourced from PubChem (CID 22251002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).