1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene

C16H17NO4S — CID 71398625

IUPAC1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO4S/c1-16(2,3)12-8-10-13(11-9-12)22(20,21)15-7-5-4-6-14(15)17(18)19/h4-11H,1-3H3
InChIKeyXWCHSXLIJRILSB-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.73
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene

1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene (PubChem CID 71398625) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
PubChem CID71398625
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO4S/c1-16(2,3)12-8-10-13(11-9-12)22(20,21)15-7-5-4-6-14(15)17(18)19/h4-11H,1-3H3
InChIKeyXWCHSXLIJRILSB-UHFFFAOYSA-N
XLogP3.73
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.73
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

1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-(4-tert-butylphenyl)sulfonylaniline
CID 71398614
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
CID 174676669
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1325154
(2-nitrophenyl)sulfonylazanide;uranium
CID 169307604
CID 151666583
CID 151666583
dimethylsulfonio-(2-nitrophenyl)sulfonylazanide
CID 177427762
(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide
CID 135073989

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene (CID 71398625) is 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene is CC(C)(C)c1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene?
The InChIKey is XWCHSXLIJRILSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-16(2,3)12-8-10-13(11-9-12)22(20,21)15-7-5-4-6-14(15)17(18)19/h4-11H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene?
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene has a molecular weight of 319.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene is sourced from PubChem (CID 71398625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).