4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride

C7H2BrClN2O4S — CID 118811260

IUPAC4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H2BrClN2O4S/c8-5-2-6(11(12)13)7(16(9,14)15)1-4(5)3-10/h1-2H
InChIKeyALDYSSNYCUJPNR-UHFFFAOYSA-N
MW325.53 g/mol
LogP2.16
Rot. Bonds2

About 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride

4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride (PubChem CID 118811260) has the molecular formula C7H2BrClN2O4S and a molecular weight of 325.53 g/mol. Its IUPAC name is 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
PubChem CID118811260
Molecular FormulaC7H2BrClN2O4S
Molecular Weight325.53 g/mol
Exact Mass323.86
IUPAC Name4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H2BrClN2O4S/c8-5-2-6(11(12)13)7(16(9,14)15)1-4(5)3-10/h1-2H
InChIKeyALDYSSNYCUJPNR-UHFFFAOYSA-N
XLogP2.16
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131485088
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
4-bromo-5-cyano-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131629561
4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride (CID 118811260) is 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride?
The InChIKey is ALDYSSNYCUJPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClN2O4S/c8-5-2-6(11(12)13)7(16(9,14)15)1-4(5)3-10/h1-2H.
What are the key properties of 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride?
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride has a molecular weight of 325.53 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 118811260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).