1-methyl-4-(1-nitroethylsulfonyl)benzene

C9H11NO4S — CID 12512634

IUPAC1-methyl-4-(1-nitroethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO4S/c1-7-3-5-9(6-4-7)15(13,14)8(2)10(11)12/h3-6,8H,1-2H3
InChIKeyWSWJVOJNIFQEBJ-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.39
Rot. Bonds3

About 1-methyl-4-(1-nitroethylsulfonyl)benzene

1-methyl-4-(1-nitroethylsulfonyl)benzene (PubChem CID 12512634) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-methyl-4-(1-nitroethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1-nitroethylsulfonyl)benzene
PubChem CID12512634
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name1-methyl-4-(1-nitroethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO4S/c1-7-3-5-9(6-4-7)15(13,14)8(2)10(11)12/h3-6,8H,1-2H3
InChIKeyWSWJVOJNIFQEBJ-UHFFFAOYSA-N
XLogP1.39
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.39
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

4-(1-nitroethylsulfonyl)benzoic acid
CID 174728476
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
CID 153470127
1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene
CID 15211590
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
1-(1,2-dibromoethylsulfonyl)-4-methylbenzene
CID 13203012
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-nitroethylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(1-nitroethylsulfonyl)benzene (CID 12512634) is 1-methyl-4-(1-nitroethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(1-nitroethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(1-nitroethylsulfonyl)benzene is Cc1ccc(S(=O)(=O)C(C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-(1-nitroethylsulfonyl)benzene?
The InChIKey is WSWJVOJNIFQEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-7-3-5-9(6-4-7)15(13,14)8(2)10(11)12/h3-6,8H,1-2H3.
What are the key properties of 1-methyl-4-(1-nitroethylsulfonyl)benzene?
1-methyl-4-(1-nitroethylsulfonyl)benzene has a molecular weight of 229.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-nitroethylsulfonyl)benzene is sourced from PubChem (CID 12512634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).