1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide

C6H7Cl2NO2S — CID 154432589

IUPAC1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1(Cl)C=C(Cl)C=CC1
InChIInChI=1S/C6H7Cl2NO2S/c7-5-2-1-3-6(8,4-5)12(9,10)11/h1-2,4H,3H2,(H2,9,10,11)
InChIKeyRZCFTSRDDDRYLW-UHFFFAOYSA-N
MW228.10 g/mol
LogP1.29
Rot. Bonds1

About 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide

1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide (PubChem CID 154432589) has the molecular formula C6H7Cl2NO2S and a molecular weight of 228.10 g/mol. Its IUPAC name is 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide
PubChem CID154432589
Molecular FormulaC6H7Cl2NO2S
Molecular Weight228.10 g/mol
Exact Mass226.96
IUPAC Name1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1(Cl)C=C(Cl)C=CC1
InChIInChI=1S/C6H7Cl2NO2S/c7-5-2-1-3-6(8,4-5)12(9,10)11/h1-2,4H,3H2,(H2,9,10,11)
InChIKeyRZCFTSRDDDRYLW-UHFFFAOYSA-N
XLogP1.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide (CID 154432589) is 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide is NS(=O)(=O)C1(Cl)C=C(Cl)C=CC1.
What is the InChIKey of 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is RZCFTSRDDDRYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2NO2S/c7-5-2-1-3-6(8,4-5)12(9,10)11/h1-2,4H,3H2,(H2,9,10,11).
What are the key properties of 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide?
1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 228.10 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichlorocyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 154432589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).