[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate

C21H15NO4S — CID 73219413

IUPAC[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2C(=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H15NO4S/c1-14-10-12-15(13-11-14)27(24,25)26-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)23/h2-13H,1H3
InChIKeyJOZRSFZEWJYXPQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.97
Rot. Bonds3

About [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate

[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate (PubChem CID 73219413) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
PubChem CID73219413
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC Name[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2C(=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H15NO4S/c1-14-10-12-15(13-11-14)27(24,25)26-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)23/h2-13H,1H3
InChIKeyJOZRSFZEWJYXPQ-UHFFFAOYSA-N
XLogP3.97
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
(fluoren-9-ylideneamino) sulfate
CID 3696865
[(Z)-benzo[a]phenalen-7-ylideneamino] 4-ethenylbenzenesulfonate
CID 102121980
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
CID 172832432
CID 172832432
[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642
[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
CID 87357979
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
CID 19099974

Frequently Asked Questions

What is the IUPAC name of [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate (CID 73219413) is [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C2C(=O)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is JOZRSFZEWJYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c1-14-10-12-15(13-11-14)27(24,25)26-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)23/h2-13H,1H3.
What are the key properties of [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate?
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 377.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 73219413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).