bis(benzenesulfonyl)methanesulfinic acid

C13H12O6S3 — CID 142336859

IUPACbis(benzenesulfonyl)methanesulfinic acid
SMILESO=S(O)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O6S3/c14-20(15)13(21(16,17)11-7-3-1-4-8-11)22(18,19)12-9-5-2-6-10-12/h1-10,13H,(H,14,15)
InChIKeyXGCXGVOTVWGBEU-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.44
Rot. Bonds5

About bis(benzenesulfonyl)methanesulfinic acid

bis(benzenesulfonyl)methanesulfinic acid (PubChem CID 142336859) has the molecular formula C13H12O6S3 and a molecular weight of 360.43 g/mol. Its IUPAC name is bis(benzenesulfonyl)methanesulfinic acid.

Molecular Properties

Compound Namebis(benzenesulfonyl)methanesulfinic acid
PubChem CID142336859
Molecular FormulaC13H12O6S3
Molecular Weight360.43 g/mol
Exact Mass359.98
IUPAC Namebis(benzenesulfonyl)methanesulfinic acid
SMILESO=S(O)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O6S3/c14-20(15)13(21(16,17)11-7-3-1-4-8-11)22(18,19)12-9-5-2-6-10-12/h1-10,13H,(H,14,15)
InChIKeyXGCXGVOTVWGBEU-UHFFFAOYSA-N
XLogP1.44
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
benzenesulfonyl(phenyl)methanol
CID 174895803
[chloro(methylsulfinyl)methyl]sulfonylbenzene
CID 89140865
[benzenesulfonyl(sulfino)sulfamoyl]benzene
CID 155757825
phenyl(trifluoromethylsulfonyl)methanesulfinic acid
CID 89343182
4-[1-(benzenesulfonyl)ethyl]phenol
CID 44605384
lithium;benzenesulfinic acid;hydride
CID 173027233
CID 66692277
CID 66692277
2-amino-1-(benzenesulfonyl)ethanol
CID 117037374
1-bromoethylsulfonylbenzene
CID 13411545
benzenesulfonic acid
CID 87196622
1,2,2,3,3,3-hexafluoropropylsulfonylbenzene
CID 175031163

Frequently Asked Questions

What is the IUPAC name of bis(benzenesulfonyl)methanesulfinic acid?
The IUPAC name of bis(benzenesulfonyl)methanesulfinic acid (CID 142336859) is bis(benzenesulfonyl)methanesulfinic acid.
What is the SMILES notation for bis(benzenesulfonyl)methanesulfinic acid?
The canonical SMILES for bis(benzenesulfonyl)methanesulfinic acid is O=S(O)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of bis(benzenesulfonyl)methanesulfinic acid?
The InChIKey is XGCXGVOTVWGBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S3/c14-20(15)13(21(16,17)11-7-3-1-4-8-11)22(18,19)12-9-5-2-6-10-12/h1-10,13H,(H,14,15).
What are the key properties of bis(benzenesulfonyl)methanesulfinic acid?
bis(benzenesulfonyl)methanesulfinic acid has a molecular weight of 360.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzenesulfonyl)methanesulfinic acid is sourced from PubChem (CID 142336859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).