phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate

C25H26O8S2 — CID 22111694

IUPACphenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
SMILESCc1ccc(S(=O)(=O)OCCCC(OS(=O)(=O)c2ccc(C)cc2)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C25H26O8S2/c1-19-10-14-22(15-11-19)34(27,28)31-18-6-9-24(25(26)32-21-7-4-3-5-8-21)33-35(29,30)23-16-12-20(2)13-17-23/h3-5,7-8,10-17,24H,6,9,18H2,1-2H3
InChIKeyQSLKUFCSJAJLQU-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.17
Rot. Bonds11

About phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate

phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate (PubChem CID 22111694) has the molecular formula C25H26O8S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate.

Molecular Properties

Compound Namephenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
PubChem CID22111694
Molecular FormulaC25H26O8S2
Molecular Weight518.61 g/mol
Exact Mass518.11
IUPAC Namephenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
SMILESCc1ccc(S(=O)(=O)OCCCC(OS(=O)(=O)c2ccc(C)cc2)C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C25H26O8S2/c1-19-10-14-22(15-11-19)34(27,28)31-18-6-9-24(25(26)32-21-7-4-3-5-8-21)33-35(29,30)23-16-12-20(2)13-17-23/h3-5,7-8,10-17,24H,6,9,18H2,1-2H3
InChIKeyQSLKUFCSJAJLQU-UHFFFAOYSA-N
XLogP4.17
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate 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

methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
2,4-bis(benzenesulfonyloxy)butanoic acid
CID 57134132
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate
CID 14592200
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526

Frequently Asked Questions

What is the IUPAC name of phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
The IUPAC name of phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate (CID 22111694) is phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate.
What is the SMILES notation for phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
The canonical SMILES for phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate is Cc1ccc(S(=O)(=O)OCCCC(OS(=O)(=O)c2ccc(C)cc2)C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
The InChIKey is QSLKUFCSJAJLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O8S2/c1-19-10-14-22(15-11-19)34(27,28)31-18-6-9-24(25(26)32-21-7-4-3-5-8-21)33-35(29,30)23-16-12-20(2)13-17-23/h3-5,7-8,10-17,24H,6,9,18H2,1-2H3.
What are the key properties of phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate has a molecular weight of 518.61 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate is sourced from PubChem (CID 22111694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).