3-bromo-2-nitrobenzenesulfonyl chloride

C6H3BrClNO4S — CID 99771083

IUPAC3-bromo-2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(Br)cccc1S(=O)(=O)Cl
InChIInChI=1S/C6H3BrClNO4S/c7-4-2-1-3-5(14(8,12)13)6(4)9(10)11/h1-3H
InChIKeyJDTXKHVLNFSTOC-UHFFFAOYSA-N
MW300.52 g/mol
LogP2.28
Rot. Bonds2

About 3-bromo-2-nitrobenzenesulfonyl chloride

3-bromo-2-nitrobenzenesulfonyl chloride (PubChem CID 99771083) has the molecular formula C6H3BrClNO4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 3-bromo-2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-nitrobenzenesulfonyl chloride
PubChem CID99771083
Molecular FormulaC6H3BrClNO4S
Molecular Weight300.52 g/mol
Exact Mass298.87
IUPAC Name3-bromo-2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(Br)cccc1S(=O)(=O)Cl
InChIInChI=1S/C6H3BrClNO4S/c7-4-2-1-3-5(14(8,12)13)6(4)9(10)11/h1-3H
InChIKeyJDTXKHVLNFSTOC-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

1-bromo-3-iodo-2-nitrobenzene
CID 66891034
2-bromobenzenesulfonyl chloride;ethane
CID 145241155
5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride
CID 54335107
2-hydroxy-3-nitrobenzenesulfonyl chloride
CID 55280798
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
2-ethyl-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172969134
2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172968913
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-amino-N-(2-bromophenyl)-2-nitrobenzenesulfonamide
CID 115993305
2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169003526
1,2,4-tribromo-3-nitrobenzene
CID 118837685
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-nitrobenzenesulfonyl chloride (CID 99771083) is 3-bromo-2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1c(Br)cccc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-2-nitrobenzenesulfonyl chloride?
The InChIKey is JDTXKHVLNFSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClNO4S/c7-4-2-1-3-5(14(8,12)13)6(4)9(10)11/h1-3H.
What are the key properties of 3-bromo-2-nitrobenzenesulfonyl chloride?
3-bromo-2-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-2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 99771083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).