[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate

C25H17NO3S — CID 102121980

IUPAC[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)O/N=C2/c3ccccc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C25H17NO3S/c1-2-17-13-15-19(16-14-17)30(27,28)29-26-25-22-10-4-3-9-20(22)21-11-5-7-18-8-6-12-23(25)24(18)21/h2-16H,1H2/b26-25-
InChIKeyOAGNVFUTXXVKQA-QPLCGJKRSA-N
MW411.48 g/mol
LogP5.62
Rot. Bonds4

About [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate

[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate (PubChem CID 102121980) has the molecular formula C25H17NO3S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate
PubChem CID102121980
Molecular FormulaC25H17NO3S
Molecular Weight411.48 g/mol
Exact Mass411.09
IUPAC Name[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)O/N=C2/c3ccccc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C25H17NO3S/c1-2-17-13-15-19(16-14-17)30(27,28)29-26-25-22-10-4-3-9-20(22)21-11-5-7-18-8-6-12-23(25)24(18)21/h2-16H,1H2/b26-25-
InChIKeyOAGNVFUTXXVKQA-QPLCGJKRSA-N
XLogP5.62
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
(fluoren-9-ylideneamino) sulfate
CID 3696865
sodium;hydride;phenyl 4-ethenylbenzenesulfonate
CID 174943153
2-(4-ethenylphenyl)sulfonylsulfonylnaphthalene
CID 23554017
fluoranthene
CID 139203734
(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine
CID 161277517
(2-oxoquinolin-1-yl) 4-ethenylbenzenesulfonate
CID 123352382
ethenylsulfonyl 4-ethenylbenzenesulfonate
CID 57074743
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
CID 87357979
(4-methoxyphenyl)methyl 4-ethenylbenzenesulfonate
CID 86126985
benzo[a]phenalen-7-one;ethane
CID 90765972

Frequently Asked Questions

What is the IUPAC name of [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate?
The IUPAC name of [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate (CID 102121980) is [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate.
What is the SMILES notation for [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate?
The canonical SMILES for [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate is C=Cc1ccc(S(=O)(=O)O/N=C2/c3ccccc3-c3cccc4cccc2c34)cc1.
What is the InChIKey of [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate?
The InChIKey is OAGNVFUTXXVKQA-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H17NO3S/c1-2-17-13-15-19(16-14-17)30(27,28)29-26-25-22-10-4-3-9-20(22)21-11-5-7-18-8-6-12-23(25)24(18)21/h2-16H,1H2/b26-25-.
What are the key properties of [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate?
[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate has a molecular weight of 411.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate is sourced from PubChem (CID 102121980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).