1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene

C15H14BrNO4S — CID 15211590

IUPAC1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(c2ccccc2)C(Br)[N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrNO4S/c1-11-7-9-13(10-8-11)22(20,21)14(15(16)17(18)19)12-5-3-2-4-6-12/h2-10,14-15H,1H3
InChIKeyNUQGAPBRCSUDOJ-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.51
Rot. Bonds5

About 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene

1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene (PubChem CID 15211590) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene
PubChem CID15211590
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(c2ccccc2)C(Br)[N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrNO4S/c1-11-7-9-13(10-8-11)22(20,21)14(15(16)17(18)19)12-5-3-2-4-6-12/h2-10,14-15H,1H3
InChIKeyNUQGAPBRCSUDOJ-UHFFFAOYSA-N
XLogP3.51
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
1-(1,2-dibromoethylsulfonyl)-4-methylbenzene
CID 13203012
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
CID 11313696
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 13397753
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
CID 57238089

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene (CID 15211590) is 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(c2ccccc2)C(Br)[N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene?
The InChIKey is NUQGAPBRCSUDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-11-7-9-13(10-8-11)22(20,21)14(15(16)17(18)19)12-5-3-2-4-6-12/h2-10,14-15H,1H3.
What are the key properties of 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene?
1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene has a molecular weight of 384.25 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 15211590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).