[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate

C22H15F2NO8S — CID 55307438

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C22H15F2NO8S/c1-13-2-6-16(25(28)29)11-21(13)34(30,31)33-17-7-3-14(4-8-17)22(27)32-12-20(26)18-10-15(23)5-9-19(18)24/h2-11H,12H2,1H3
InChIKeyQBQWQOLKRSYKAK-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.99
Rot. Bonds8

About [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate

[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate (PubChem CID 55307438) has the molecular formula C22H15F2NO8S and a molecular weight of 491.42 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
PubChem CID55307438
Molecular FormulaC22H15F2NO8S
Molecular Weight491.42 g/mol
Exact Mass491.05
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C22H15F2NO8S/c1-13-2-6-16(25(28)29)11-21(13)34(30,31)33-17-7-3-14(4-8-17)22(27)32-12-20(26)18-10-15(23)5-9-19(18)24/h2-11H,12H2,1H3
InChIKeyQBQWQOLKRSYKAK-UHFFFAOYSA-N
XLogP3.99
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.99
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'}

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Related Compounds

4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51518485
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51925116
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229445
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2670138
(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526884
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate (CID 55307438) is [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)c2cc(F)ccc2F)cc1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is QBQWQOLKRSYKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO8S/c1-13-2-6-16(25(28)29)11-21(13)34(30,31)33-17-7-3-14(4-8-17)22(27)32-12-20(26)18-10-15(23)5-9-19(18)24/h2-11H,12H2,1H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 491.42 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 55307438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).