antimony(3+);tris(4-methylbenzenesulfonate)

C21H21O9S3Sb — CID 86736930

IUPACantimony(3+);tris(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Sb+3]
InChIInChI=1S/3C7H8O3S.Sb/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeySHXXPUOHIKESCB-UHFFFAOYSA-K
MW635.35 g/mol
LogP2.32
Rot. Bonds3

About antimony(3+);tris(4-methylbenzenesulfonate)

antimony(3+);tris(4-methylbenzenesulfonate) (PubChem CID 86736930) has the molecular formula C21H21O9S3Sb and a molecular weight of 635.35 g/mol. Its IUPAC name is antimony(3+);tris(4-methylbenzenesulfonate).

Molecular Properties

Compound Nameantimony(3+);tris(4-methylbenzenesulfonate)
PubChem CID86736930
Molecular FormulaC21H21O9S3Sb
Molecular Weight635.35 g/mol
Exact Mass633.94
IUPAC Nameantimony(3+);tris(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Sb+3]
InChIInChI=1S/3C7H8O3S.Sb/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeySHXXPUOHIKESCB-UHFFFAOYSA-K
XLogP2.32
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667

Frequently Asked Questions

What is the IUPAC name of antimony(3+);tris(4-methylbenzenesulfonate)?
The IUPAC name of antimony(3+);tris(4-methylbenzenesulfonate) (CID 86736930) is antimony(3+);tris(4-methylbenzenesulfonate).
What is the SMILES notation for antimony(3+);tris(4-methylbenzenesulfonate)?
The canonical SMILES for antimony(3+);tris(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Sb+3].
What is the InChIKey of antimony(3+);tris(4-methylbenzenesulfonate)?
The InChIKey is SHXXPUOHIKESCB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8O3S.Sb/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of antimony(3+);tris(4-methylbenzenesulfonate)?
antimony(3+);tris(4-methylbenzenesulfonate) has a molecular weight of 635.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for antimony(3+);tris(4-methylbenzenesulfonate) is sourced from PubChem (CID 86736930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).