3-cyanobenzenesulfonyl chloride

C7H4ClNO2S — CID 2801360

IUPAC3-cyanobenzenesulfonyl chloride
SMILESN#Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H
InChIKeyBHNRGBRMCNHNQD-UHFFFAOYSA-N
MW201.63 g/mol
LogP1.49
Rot. Bonds1

About 3-cyanobenzenesulfonyl chloride

3-cyanobenzenesulfonyl chloride (PubChem CID 2801360) has the molecular formula C7H4ClNO2S and a molecular weight of 201.63 g/mol. Its IUPAC name is 3-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyanobenzenesulfonyl chloride
PubChem CID2801360
Molecular FormulaC7H4ClNO2S
Molecular Weight201.63 g/mol
Exact Mass200.97
IUPAC Name3-cyanobenzenesulfonyl chloride
SMILESN#Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H
InChIKeyBHNRGBRMCNHNQD-UHFFFAOYSA-N
XLogP1.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzenesulfonyl chloride?
The IUPAC name of 3-cyanobenzenesulfonyl chloride (CID 2801360) is 3-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 3-cyanobenzenesulfonyl chloride?
The canonical SMILES for 3-cyanobenzenesulfonyl chloride is N#Cc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-cyanobenzenesulfonyl chloride?
The InChIKey is BHNRGBRMCNHNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H.
What are the key properties of 3-cyanobenzenesulfonyl chloride?
3-cyanobenzenesulfonyl chloride has a molecular weight of 201.63 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 2801360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).