1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene

C11H15NO4S — CID 3513829

IUPAC1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene
SMILESCCC(C)([N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO4S/c1-4-11(3,12(13)14)17(15,16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
InChIKeyUGFUTGQMSZWXAV-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.17
Rot. Bonds4

About 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene

1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene (PubChem CID 3513829) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene
PubChem CID3513829
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene
SMILESCCC(C)([N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO4S/c1-4-11(3,12(13)14)17(15,16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
InChIKeyUGFUTGQMSZWXAV-UHFFFAOYSA-N
XLogP2.17
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.17
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-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
CID 54291723
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol
CID 87065288
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol
CID 175302251
4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one
CID 166761770

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene (CID 3513829) is 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene is CCC(C)([N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene?
The InChIKey is UGFUTGQMSZWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-4-11(3,12(13)14)17(15,16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3.
What are the key properties of 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene?
1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene has a molecular weight of 257.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene is sourced from PubChem (CID 3513829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).