4-chloro-2-nitrobenzenesulfonyl chloride

C6H3Cl2NO4S — CID 20631

IUPAC4-chloro-2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Cl
InChIInChI=1S/C6H3Cl2NO4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H
InChIKeyLYESTQKHIPXVIK-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.18
Rot. Bonds2

About 4-chloro-2-nitrobenzenesulfonyl chloride

4-chloro-2-nitrobenzenesulfonyl chloride (PubChem CID 20631) has the molecular formula C6H3Cl2NO4S and a molecular weight of 256.07 g/mol. Its IUPAC name is 4-chloro-2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2-nitrobenzenesulfonyl chloride
PubChem CID20631
Molecular FormulaC6H3Cl2NO4S
Molecular Weight256.07 g/mol
Exact Mass254.92
IUPAC Name4-chloro-2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Cl
InChIInChI=1S/C6H3Cl2NO4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H
InChIKeyLYESTQKHIPXVIK-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
Benzenesulfonyl fluoride, 4-chloro-3-nitro-
CID 96713
Bis(4-chloro-2-nitrophenyl) disulfide
CID 74907
Benzenesulfonyl chloride, 4-chloro-3-nitro-
CID 7323
2-Nitrobenzenesulfonyl chloride
CID 15540
1-Benzenesulfonyl-4-chloro-2-nitro-benzene
CID 291461
2-Chloro-5-nitrobenzenesulfonyl chloride
CID 20630
4-Chloro-2-nitrobenzenesulfonamide
CID 83773
Benzenesulfonic acid, 4-chloro-3-nitro-
CID 67132
Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)
CID 87246
Benzenesulfonic acid, 4-chloro-3-nitro-, potassium salt (1:1)
CID 81181
2-Nitrophenyl 4-chlorophenyl sulfone
CID 257545

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-chloro-2-nitrobenzenesulfonyl chloride (CID 20631) is 4-chloro-2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-2-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-2-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-chloro-2-nitrobenzenesulfonyl chloride?
The InChIKey is LYESTQKHIPXVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H.
What are the key properties of 4-chloro-2-nitrobenzenesulfonyl chloride?
4-chloro-2-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 4-chloro-2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 20631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).