(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate

C21H17NO7S — CID 16959285

IUPAC(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESCCc1ccc(OC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H17NO7S/c1-2-15-6-10-18(11-7-15)28-21(23)16-8-12-19(13-9-16)29-30(26,27)20-5-3-4-17(14-20)22(24)25/h3-14H,2H2,1H3
InChIKeyRURLMEMFDICBMA-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.14
Rot. Bonds7

About (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate

(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate (PubChem CID 16959285) has the molecular formula C21H17NO7S and a molecular weight of 427.43 g/mol. Its IUPAC name is (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
PubChem CID16959285
Molecular FormulaC21H17NO7S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESCCc1ccc(OC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H17NO7S/c1-2-15-6-10-18(11-7-15)28-21(23)16-8-12-19(13-9-16)29-30(26,27)20-5-3-4-17(14-20)22(24)25/h3-14H,2H2,1H3
InChIKeyRURLMEMFDICBMA-UHFFFAOYSA-N
XLogP4.14
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2670138
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 55418486
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2669560
[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55967538
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2665100
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate (CID 16959285) is (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate is CCc1ccc(OC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is RURLMEMFDICBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7S/c1-2-15-6-10-18(11-7-15)28-21(23)16-8-12-19(13-9-16)29-30(26,27)20-5-3-4-17(14-20)22(24)25/h3-14H,2H2,1H3.
What are the key properties of (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate?
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 427.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 16959285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).