[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate

C24H25NO8S2 — CID 88592485

IUPAC[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H25NO8S2/c1-18-3-11-23(12-4-18)34(28,29)32-16-21(15-20-7-9-22(10-8-20)25(26)27)17-33-35(30,31)24-13-5-19(2)6-14-24/h3-14,21H,15-17H2,1-2H3
InChIKeyCYKVDAGUGPBUCV-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.18
Rot. Bonds11

About [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate

[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate (PubChem CID 88592485) has the molecular formula C24H25NO8S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
PubChem CID88592485
Molecular FormulaC24H25NO8S2
Molecular Weight519.60 g/mol
Exact Mass519.10
IUPAC Name[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H25NO8S2/c1-18-3-11-23(12-4-18)34(28,29)32-16-21(15-20-7-9-22(10-8-20)25(26)27)17-33-35(30,31)24-13-5-19(2)6-14-24/h3-14,21H,15-17H2,1-2H3
InChIKeyCYKVDAGUGPBUCV-UHFFFAOYSA-N
XLogP4.18
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate 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

[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate
CID 90022480
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 56849821
[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate
CID 88747347
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
CID 71168481
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate (CID 88592485) is [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is CYKVDAGUGPBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8S2/c1-18-3-11-23(12-4-18)34(28,29)32-16-21(15-20-7-9-22(10-8-20)25(26)27)17-33-35(30,31)24-13-5-19(2)6-14-24/h3-14,21H,15-17H2,1-2H3.
What are the key properties of [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate?
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 519.60 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88592485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).