6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one

C7H7NO3S — CID 147268105

IUPAC6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=C(S(C)(=O)=O)C=CC1=O
InChIInChI=1S/C7H7NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/b8-6+
InChIKeyCPWPWDHJUOTHKC-SOFGYWHQSA-N
MW185.20 g/mol
LogP0.07
Rot. Bonds1

About 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one

6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one (PubChem CID 147268105) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one
PubChem CID147268105
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=C(S(C)(=O)=O)C=CC1=O
InChIInChI=1S/C7H7NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/b8-6+
InChIKeyCPWPWDHJUOTHKC-SOFGYWHQSA-N
XLogP0.07
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.07
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 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one (CID 147268105) is 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one is [H]/N=C1\C=C(S(C)(=O)=O)C=CC1=O.
What is the InChIKey of 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one?
The InChIKey is CPWPWDHJUOTHKC-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/b8-6+.
What are the key properties of 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one?
6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one has a molecular weight of 185.20 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-4-methylsulfonylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 147268105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).