2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene

C7H5BrClNO4S — CID 89156894

IUPAC2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)CBr
InChIInChI=1S/C7H5BrClNO4S/c8-4-15(13,14)7-5(9)2-1-3-6(7)10(11)12/h1-3H,4H2
InChIKeyMSSIBANPLPMDSO-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.37
Rot. Bonds3

About 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene

2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene (PubChem CID 89156894) has the molecular formula C7H5BrClNO4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
PubChem CID89156894
Molecular FormulaC7H5BrClNO4S
Molecular Weight314.54 g/mol
Exact Mass312.88
IUPAC Name2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)CBr
InChIInChI=1S/C7H5BrClNO4S/c8-4-15(13,14)7-5(9)2-1-3-6(7)10(11)12/h1-3H,4H2
InChIKeyMSSIBANPLPMDSO-UHFFFAOYSA-N
XLogP2.37
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-3-nitro-2-propylsulfonylbenzene
CID 117063576
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
CID 26946627
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid
CID 167961327

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene?
The IUPAC name of 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene (CID 89156894) is 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)CBr.
What is the InChIKey of 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene?
The InChIKey is MSSIBANPLPMDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO4S/c8-4-15(13,14)7-5(9)2-1-3-6(7)10(11)12/h1-3H,4H2.
What are the key properties of 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene?
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene has a molecular weight of 314.54 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene is sourced from PubChem (CID 89156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).