(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate

C16H15NO6S — CID 26526884

IUPAC(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1
InChIInChI=1S/C16H15NO6S/c1-10-8-14(17(19)20)9-16(11(10)2)24(21,22)23-15-6-4-13(5-7-15)12(3)18/h4-9H,1-3H3
InChIKeyDDWOPRXFPCCDPB-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.18
Rot. Bonds5

About (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate

(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate (PubChem CID 26526884) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
PubChem CID26526884
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1
InChIInChI=1S/C16H15NO6S/c1-10-8-14(17(19)20)9-16(11(10)2)24(21,22)23-15-6-4-13(5-7-15)12(3)18/h4-9H,1-3H3
InChIKeyDDWOPRXFPCCDPB-UHFFFAOYSA-N
XLogP3.18
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526896
4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51925116

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The IUPAC name of (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate (CID 26526884) is (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate.
What is the SMILES notation for (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The canonical SMILES for (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate is CC(=O)c1ccc(OS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1.
What is the InChIKey of (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The InChIKey is DDWOPRXFPCCDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-10-8-14(17(19)20)9-16(11(10)2)24(21,22)23-15-6-4-13(5-7-15)12(3)18/h4-9H,1-3H3.
What are the key properties of (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate?
(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate has a molecular weight of 349.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 26526884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).