2-cyano-4-nitrobenzenesulfonyl chloride

C7H3ClN2O4S — CID 43363633

IUPAC2-cyano-4-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Cl
InChIInChI=1S/C7H3ClN2O4S/c8-15(13,14)7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKeyNAWVUPGDAJHBOX-UHFFFAOYSA-N
MW246.63 g/mol
LogP1.39
Rot. Bonds2

About 2-cyano-4-nitrobenzenesulfonyl chloride

2-cyano-4-nitrobenzenesulfonyl chloride (PubChem CID 43363633) has the molecular formula C7H3ClN2O4S and a molecular weight of 246.63 g/mol. Its IUPAC name is 2-cyano-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-nitrobenzenesulfonyl chloride
PubChem CID43363633
Molecular FormulaC7H3ClN2O4S
Molecular Weight246.63 g/mol
Exact Mass245.95
IUPAC Name2-cyano-4-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Cl
InChIInChI=1S/C7H3ClN2O4S/c8-15(13,14)7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKeyNAWVUPGDAJHBOX-UHFFFAOYSA-N
XLogP1.39
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.63
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyano-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-nitrobenzenesulfonyl chloride (CID 43363633) is 2-cyano-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-nitrobenzenesulfonyl chloride is N#Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-cyano-4-nitrobenzenesulfonyl chloride?
The InChIKey is NAWVUPGDAJHBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O4S/c8-15(13,14)7-2-1-6(10(11)12)3-5(7)4-9/h1-3H.
What are the key properties of 2-cyano-4-nitrobenzenesulfonyl chloride?
2-cyano-4-nitrobenzenesulfonyl chloride has a molecular weight of 246.63 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 43363633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).