bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate

C24H27O9PS3 — CID 158936885

IUPACbis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OP(OS(=O)(=O)c2ccc(C)cc2C)OS(=O)(=O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C24H27O9PS3/c1-16-7-10-22(19(4)13-16)35(25,26)31-34(32-36(27,28)23-11-8-17(2)14-20(23)5)33-37(29,30)24-12-9-18(3)15-21(24)6/h7-15H,1-6H3
InChIKeyJJTKWKAJCHCSCE-UHFFFAOYSA-N
MW586.65 g/mol
LogP5.28
Rot. Bonds9

About bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate

bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate (PubChem CID 158936885) has the molecular formula C24H27O9PS3 and a molecular weight of 586.65 g/mol. Its IUPAC name is bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Namebis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate
PubChem CID158936885
Molecular FormulaC24H27O9PS3
Molecular Weight586.65 g/mol
Exact Mass586.06
IUPAC Namebis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OP(OS(=O)(=O)c2ccc(C)cc2C)OS(=O)(=O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C24H27O9PS3/c1-16-7-10-22(19(4)13-16)35(25,26)31-34(32-36(27,28)23-11-8-17(2)14-20(23)5)33-37(29,30)24-12-9-18(3)15-21(24)6/h7-15H,1-6H3
InChIKeyJJTKWKAJCHCSCE-UHFFFAOYSA-N
XLogP5.28
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl 2,4-dimethylbenzenesulfonate
CID 139894293
[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
CID 87696669
1-(diiodomethylsulfonyl)-2,4-dimethylbenzene
CID 21439611
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate
CID 175376418
(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate
CID 90028129
(2,4-dimethylphenyl)-trifluoro-λ4-sulfane;ethane
CID 143617729
2-(2,4-dimethylphenyl)sulfonylethanethiol
CID 117036897
N-cyclopentyloxy-2,4-dimethylbenzenesulfonamide
CID 83228380
2-(2,4-dimethylphenyl)sulfonylguanidine
CID 46256438
2,4-dimethyl-N'-(4-methylphenyl)sulfonylbenzenesulfonohydrazide
CID 8500666
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331

Frequently Asked Questions

What is the IUPAC name of bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate?
The IUPAC name of bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate (CID 158936885) is bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate?
The canonical SMILES for bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OP(OS(=O)(=O)c2ccc(C)cc2C)OS(=O)(=O)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate?
The InChIKey is JJTKWKAJCHCSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27O9PS3/c1-16-7-10-22(19(4)13-16)35(25,26)31-34(32-36(27,28)23-11-8-17(2)14-20(23)5)33-37(29,30)24-12-9-18(3)15-21(24)6/h7-15H,1-6H3.
What are the key properties of bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate?
bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate has a molecular weight of 586.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 158936885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).