2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride

C7H4Cl3NO4S — CID 150269142

IUPAC2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(C(Cl)Cl)c1
InChIInChI=1S/C7H4Cl3NO4S/c8-7(9)5-3-4(11(12)13)1-2-6(5)16(10,14)15/h1-3,7H
InChIKeyGDESHIKMFVZBJS-UHFFFAOYSA-N
MW304.54 g/mol
LogP3.00
Rot. Bonds3

About 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride

2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride (PubChem CID 150269142) has the molecular formula C7H4Cl3NO4S and a molecular weight of 304.54 g/mol. Its IUPAC name is 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride
PubChem CID150269142
Molecular FormulaC7H4Cl3NO4S
Molecular Weight304.54 g/mol
Exact Mass302.89
IUPAC Name2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(C(Cl)Cl)c1
InChIInChI=1S/C7H4Cl3NO4S/c8-7(9)5-3-4(11(12)13)1-2-6(5)16(10,14)15/h1-3,7H
InChIKeyGDESHIKMFVZBJS-UHFFFAOYSA-N
XLogP3.00
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride (CID 150269142) is 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(C(Cl)Cl)c1.
What is the InChIKey of 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride?
The InChIKey is GDESHIKMFVZBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NO4S/c8-7(9)5-3-4(11(12)13)1-2-6(5)16(10,14)15/h1-3,7H.
What are the key properties of 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride?
2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride has a molecular weight of 304.54 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 150269142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).