4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene

C8H7BrClNO4S — CID 43446331

IUPAC4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)CCCl
InChIInChI=1S/C8H7BrClNO4S/c9-6-1-2-8(7(5-6)11(12)13)16(14,15)4-3-10/h1-2,5H,3-4H2
InChIKeySKLKVPXVSIZINQ-UHFFFAOYSA-N
MW328.57 g/mol
LogP2.37
Rot. Bonds4

About 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene

4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene (PubChem CID 43446331) has the molecular formula C8H7BrClNO4S and a molecular weight of 328.57 g/mol. Its IUPAC name is 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
PubChem CID43446331
Molecular FormulaC8H7BrClNO4S
Molecular Weight328.57 g/mol
Exact Mass326.90
IUPAC Name4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)CCCl
InChIInChI=1S/C8H7BrClNO4S/c9-6-1-2-8(7(5-6)11(12)13)16(14,15)4-3-10/h1-2,5H,3-4H2
InChIKeySKLKVPXVSIZINQ-UHFFFAOYSA-N
XLogP2.37
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene (CID 43446331) is 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)CCCl.
What is the InChIKey of 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene?
The InChIKey is SKLKVPXVSIZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO4S/c9-6-1-2-8(7(5-6)11(12)13)16(14,15)4-3-10/h1-2,5H,3-4H2.
What are the key properties of 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene?
4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene has a molecular weight of 328.57 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene is sourced from PubChem (CID 43446331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).