(3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

C7H8NO3S+ — CID 147268104

IUPAC(3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILESCS(=O)(=O)C1=CC(=[NH2+])C(=O)C=C1
InChIInChI=1S/C7H7NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/p+1
InChIKeyCPWPWDHJUOTHKC-UHFFFAOYSA-O
MW186.21 g/mol
LogP-1.75
Rot. Bonds1

About (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

(3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (PubChem CID 147268104) has the molecular formula C7H8NO3S+ and a molecular weight of 186.21 g/mol. Its IUPAC name is (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.

Molecular Properties

Compound Name(3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
PubChem CID147268104
Molecular FormulaC7H8NO3S+
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name(3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILESCS(=O)(=O)C1=CC(=[NH2+])C(=O)C=C1
InChIInChI=1S/C7H7NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/p+1
InChIKeyCPWPWDHJUOTHKC-UHFFFAOYSA-O
XLogP-1.75
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The IUPAC name of (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (CID 147268104) is (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.
What is the SMILES notation for (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The canonical SMILES for (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is CS(=O)(=O)C1=CC(=[NH2+])C(=O)C=C1.
What is the InChIKey of (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The InChIKey is CPWPWDHJUOTHKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,8H,1H3/p+1.
What are the key properties of (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
(3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium has a molecular weight of 186.21 g/mol, XLogP of -1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is sourced from PubChem (CID 147268104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).