[(E)-benzylideneamino] 4-methylbenzenesulfonate

C14H13NO3S — CID 20702846

IUPAC[(E)-benzylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C14H13NO3S/c1-12-7-9-14(10-8-12)19(16,17)18-15-11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKeyIRZDYZFJYUTZGH-RVDMUPIBSA-N
MW275.33 g/mol
LogP2.73
Rot. Bonds4

About [(E)-benzylideneamino] 4-methylbenzenesulfonate

[(E)-benzylideneamino] 4-methylbenzenesulfonate (PubChem CID 20702846) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is [(E)-benzylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-benzylideneamino] 4-methylbenzenesulfonate
PubChem CID20702846
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name[(E)-benzylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C14H13NO3S/c1-12-7-9-14(10-8-12)19(16,17)18-15-11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKeyIRZDYZFJYUTZGH-RVDMUPIBSA-N
XLogP2.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.73
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

[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate
CID 131848798
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
CID 172832432
CID 172832432
[(E)-[(E)-3-phenylprop-2-enylidene]amino] benzenesulfonate
CID 87078782
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
CID 134921130
[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate
CID 71368115
[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 124850551
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413

Frequently Asked Questions

What is the IUPAC name of [(E)-benzylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-benzylideneamino] 4-methylbenzenesulfonate (CID 20702846) is [(E)-benzylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-benzylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-benzylideneamino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-benzylideneamino] 4-methylbenzenesulfonate?
The InChIKey is IRZDYZFJYUTZGH-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-12-7-9-14(10-8-12)19(16,17)18-15-11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+.
What are the key properties of [(E)-benzylideneamino] 4-methylbenzenesulfonate?
[(E)-benzylideneamino] 4-methylbenzenesulfonate has a molecular weight of 275.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 20702846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).