3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride

C6H4ClNO3S — CID 143037401

IUPAC3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride
SMILES[H]/N=C1\C=C(S(=O)(=O)Cl)C=CC1=O
InChIInChI=1S/C6H4ClNO3S/c7-12(10,11)4-1-2-6(9)5(8)3-4/h1-3,8H/b8-5+
InChIKeyAIWZETMRRGVFAN-VMPITWQZSA-N
MW205.62 g/mol
LogP0.60
Rot. Bonds1

About 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride

3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 143037401) has the molecular formula C6H4ClNO3S and a molecular weight of 205.62 g/mol. Its IUPAC name is 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID143037401
Molecular FormulaC6H4ClNO3S
Molecular Weight205.62 g/mol
Exact Mass204.96
IUPAC Name3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride
SMILES[H]/N=C1\C=C(S(=O)(=O)Cl)C=CC1=O
InChIInChI=1S/C6H4ClNO3S/c7-12(10,11)4-1-2-6(9)5(8)3-4/h1-3,8H/b8-5+
InChIKeyAIWZETMRRGVFAN-VMPITWQZSA-N
XLogP0.60
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride (CID 143037401) is 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride is [H]/N=C1\C=C(S(=O)(=O)Cl)C=CC1=O.
What is the InChIKey of 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is AIWZETMRRGVFAN-VMPITWQZSA-N. The full InChI is InChI=1S/C6H4ClNO3S/c7-12(10,11)4-1-2-6(9)5(8)3-4/h1-3,8H/b8-5+.
What are the key properties of 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride?
3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 205.62 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 143037401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).