[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate

C14H12BrNO4S — CID 6178031

IUPAC[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
SMILESCC1=C(C)/C(=N\OS(=O)(=O)c2ccc(Br)cc2)C=CC1=O
InChIInChI=1S/C14H12BrNO4S/c1-9-10(2)14(17)8-7-13(9)16-20-21(18,19)12-5-3-11(15)4-6-12/h3-8H,1-2H3/b16-13-
InChIKeyTWXUVZBDYZMFHO-SSZFMOIBSA-N
MW370.22 g/mol
LogP2.99
Rot. Bonds3

About [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate

[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate (PubChem CID 6178031) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
PubChem CID6178031
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
SMILESCC1=C(C)/C(=N\OS(=O)(=O)c2ccc(Br)cc2)C=CC1=O
InChIInChI=1S/C14H12BrNO4S/c1-9-10(2)14(17)8-7-13(9)16-20-21(18,19)12-5-3-11(15)4-6-12/h3-8H,1-2H3/b16-13-
InChIKeyTWXUVZBDYZMFHO-SSZFMOIBSA-N
XLogP2.99
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
The IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate (CID 6178031) is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate.
What is the SMILES notation for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
The canonical SMILES for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate is CC1=C(C)/C(=N\OS(=O)(=O)c2ccc(Br)cc2)C=CC1=O.
What is the InChIKey of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
The InChIKey is TWXUVZBDYZMFHO-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-9-10(2)14(17)8-7-13(9)16-20-21(18,19)12-5-3-11(15)4-6-12/h3-8H,1-2H3/b16-13-.
What are the key properties of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate?
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate has a molecular weight of 370.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate is sourced from PubChem (CID 6178031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).