4-(nitromethyl)benzenesulfonyl chloride

C7H6ClNO4S — CID 18506179

IUPAC4-(nitromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H6ClNO4S/c8-14(12,13)7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2
InChIKeyVSWZKPSASDNPCQ-UHFFFAOYSA-N
MW235.65 g/mol
LogP1.39
Rot. Bonds3

About 4-(nitromethyl)benzenesulfonyl chloride

4-(nitromethyl)benzenesulfonyl chloride (PubChem CID 18506179) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is 4-(nitromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(nitromethyl)benzenesulfonyl chloride
PubChem CID18506179
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name4-(nitromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H6ClNO4S/c8-14(12,13)7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2
InChIKeyVSWZKPSASDNPCQ-UHFFFAOYSA-N
XLogP1.39
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 51.39
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 4-(nitromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-(nitromethyl)benzenesulfonyl chloride (CID 18506179) is 4-(nitromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(nitromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(nitromethyl)benzenesulfonyl chloride is O=[N+]([O-])Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(nitromethyl)benzenesulfonyl chloride?
The InChIKey is VSWZKPSASDNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c8-14(12,13)7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2.
What are the key properties of 4-(nitromethyl)benzenesulfonyl chloride?
4-(nitromethyl)benzenesulfonyl chloride has a molecular weight of 235.65 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(nitromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 18506179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).