3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride

C8H8ClNO2S — CID 134448932

IUPAC3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride
SMILESN#CC1=CC(S(=O)(=O)Cl)CCC=C1
InChIInChI=1S/C8H8ClNO2S/c9-13(11,12)8-4-2-1-3-7(5-8)6-10/h1,3,5,8H,2,4H2
InChIKeyWLNNCEONEIZPLI-UHFFFAOYSA-N
MW217.68 g/mol
LogP1.72
Rot. Bonds1

About 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride

3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride (PubChem CID 134448932) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride
PubChem CID134448932
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride
SMILESN#CC1=CC(S(=O)(=O)Cl)CCC=C1
InChIInChI=1S/C8H8ClNO2S/c9-13(11,12)8-4-2-1-3-7(5-8)6-10/h1,3,5,8H,2,4H2
InChIKeyWLNNCEONEIZPLI-UHFFFAOYSA-N
XLogP1.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride (CID 134448932) is 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride is N#CC1=CC(S(=O)(=O)Cl)CCC=C1.
What is the InChIKey of 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride?
The InChIKey is WLNNCEONEIZPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c9-13(11,12)8-4-2-1-3-7(5-8)6-10/h1,3,5,8H,2,4H2.
What are the key properties of 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride?
3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride has a molecular weight of 217.68 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanocyclohepta-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 134448932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).