2-nitrobenzenesulfonyl chloride

C6H4ClNO4S — CID 15540

IUPAC2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H
InChIKeyWPHUUIODWRNJLO-UHFFFAOYSA-N
MW221.62 g/mol
LogP1.52
Rot. Bonds2

About 2-nitrobenzenesulfonyl chloride

2-nitrobenzenesulfonyl chloride (PubChem CID 15540) has the molecular formula C6H4ClNO4S and a molecular weight of 221.62 g/mol. Its IUPAC name is 2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-nitrobenzenesulfonyl chloride
PubChem CID15540
Molecular FormulaC6H4ClNO4S
Molecular Weight221.62 g/mol
Exact Mass220.95
IUPAC Name2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H
InChIKeyWPHUUIODWRNJLO-UHFFFAOYSA-N
XLogP1.52
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-nitrobenzenesulfonyl chloride (CID 15540) is 2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-nitrobenzenesulfonyl chloride?
The InChIKey is WPHUUIODWRNJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H.
What are the key properties of 2-nitrobenzenesulfonyl chloride?
2-nitrobenzenesulfonyl chloride has a molecular weight of 221.62 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 15540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).