3-bromo-5-nitrobenzenesulfonyl chloride

C6H3BrClNO4S — CID 50987295

IUPAC3-bromo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3BrClNO4S/c7-4-1-5(9(10)11)3-6(2-4)14(8,12)13/h1-3H
InChIKeyRCLOBSDZZNLOLF-UHFFFAOYSA-N
MW300.52 g/mol
LogP2.28
Rot. Bonds2

About 3-bromo-5-nitrobenzenesulfonyl chloride

3-bromo-5-nitrobenzenesulfonyl chloride (PubChem CID 50987295) has the molecular formula C6H3BrClNO4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 3-bromo-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-nitrobenzenesulfonyl chloride
PubChem CID50987295
Molecular FormulaC6H3BrClNO4S
Molecular Weight300.52 g/mol
Exact Mass298.87
IUPAC Name3-bromo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3BrClNO4S/c7-4-1-5(9(10)11)3-6(2-4)14(8,12)13/h1-3H
InChIKeyRCLOBSDZZNLOLF-UHFFFAOYSA-N
XLogP2.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 52.28
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

3-Nitrobenzenesulfonyl chloride
CID 8476
2-Bromo-5-nitrobenzene-1-sulfonyl chloride
CID 4738384
4-Bromo-3-nitrobenzene-1-sulfonyl chloride
CID 21654332
4-Bromo-2-nitrobenzenesulfonyl chloride
CID 21654333
2-Bromo-4-nitrobenzene-1-sulfonyl chloride
CID 23470366
3-Bromo-4-nitrobenzenesulfonyl chloride
CID 45791566
4-Bromo-3-nitrobenzene-1-sulfonamide
CID 71756345
2-Bromo-6-nitrobenzenesulphonyl chloride
CID 99771082
2-Bromo-5-nitrobenzene-1-sulfonyl fluoride
CID 125455005
5-Bromo-2-nitrobenzenesulfonyl chloride
CID 45791725
2-Bromo-4-fluoro-5-nitrobenzene-1-sulfonyl chloride
CID 56828023
3-Bromo-2-chloro-5-nitrobenzene-1-sulfonyl chloride
CID 61712907

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-nitrobenzenesulfonyl chloride (CID 50987295) is 3-bromo-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-nitrobenzenesulfonyl chloride?
The InChIKey is RCLOBSDZZNLOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClNO4S/c7-4-1-5(9(10)11)3-6(2-4)14(8,12)13/h1-3H.
What are the key properties of 3-bromo-5-nitrobenzenesulfonyl chloride?
3-bromo-5-nitrobenzenesulfonyl chloride has a molecular weight of 300.52 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 50987295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).