2-chloro-5-nitrobenzenesulfonyl chloride

C6H3Cl2NO4S — CID 20630

IUPAC2-chloro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
InChIKeyCOZWQPZDKVIVFS-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.18
Rot. Bonds2

About 2-chloro-5-nitrobenzenesulfonyl chloride

2-chloro-5-nitrobenzenesulfonyl chloride (PubChem CID 20630) has the molecular formula C6H3Cl2NO4S and a molecular weight of 256.07 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-5-nitrobenzenesulfonyl chloride
PubChem CID20630
Molecular FormulaC6H3Cl2NO4S
Molecular Weight256.07 g/mol
Exact Mass254.92
IUPAC Name2-chloro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
InChIKeyCOZWQPZDKVIVFS-UHFFFAOYSA-N
XLogP2.18
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 52.18
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

4-Chloro-3-nitrobenzenesulfonamide
CID 7324
2-Chloro-5-nitrobenzenesulfonamide
CID 66784
2-Chloro-5-nitrobenzenesulfonic acid
CID 7310
Benzenesulfonyl fluoride, 4-chloro-3-nitro-
CID 96713
Benzenesulfonyl chloride, 4-chloro-3-nitro-
CID 7323
4-Chloro-3-nitrophenyl methyl sulfone
CID 66796
3-Nitrobenzenesulfonyl chloride
CID 8476
2-Chloro-5-nitrobenzenesulphinic acid
CID 111523
2-Chloro-5-nitrophenyl disulfide
CID 385950
4-Chloro-2-nitrophenylsulfonyl chloride
CID 20631
Benzenesulfonic acid, 2-chloro-5-nitro-, sodium salt (1:1)
CID 70350
1-({2-Chloro-5-nitrophenyl}sulfonyl)azepane
CID 7738112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-chloro-5-nitrobenzenesulfonyl chloride (CID 20630) is 2-chloro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-chloro-5-nitrobenzenesulfonyl chloride?
The InChIKey is COZWQPZDKVIVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H.
What are the key properties of 2-chloro-5-nitrobenzenesulfonyl chloride?
2-chloro-5-nitrobenzenesulfonyl chloride has a molecular weight of 256.07 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 20630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).