1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene

C14H13NO4S — CID 86200243

IUPAC1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
SMILESCc1cccc(C)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4S/c1-10-4-3-5-11(2)14(10)20(18,19)13-8-6-12(7-9-13)15(16)17/h3-9H,1-2H3
InChIKeyRAMIDZMAKQAELX-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.04
Rot. Bonds3

About 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene

1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene (PubChem CID 86200243) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
PubChem CID86200243
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
SMILESCc1cccc(C)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4S/c1-10-4-3-5-11(2)14(10)20(18,19)13-8-6-12(7-9-13)15(16)17/h3-9H,1-2H3
InChIKeyRAMIDZMAKQAELX-UHFFFAOYSA-N
XLogP3.04
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-6-methylphenyl)-4-nitrobenzenesulfonamide
CID 796499
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100525104
4-nitrobenzenesulfonic acid
CID 160847002
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
CID 898813
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-oxazole
CID 67718718
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686
2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 20795960
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene?
The IUPAC name of 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene (CID 86200243) is 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene?
The canonical SMILES for 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene is Cc1cccc(C)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene?
The InChIKey is RAMIDZMAKQAELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-10-4-3-5-11(2)14(10)20(18,19)13-8-6-12(7-9-13)15(16)17/h3-9H,1-2H3.
What are the key properties of 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene?
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene has a molecular weight of 291.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene is sourced from PubChem (CID 86200243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).