[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C20H18N2O3S — CID 124850551

IUPAC[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(/C=N\Nc3ccccc3)c2)cc1
InChIInChI=1S/C20H18N2O3S/c1-16-10-12-20(13-11-16)26(23,24)25-19-9-5-6-17(14-19)15-21-22-18-7-3-2-4-8-18/h2-15,22H,1H3/b21-15-
InChIKeyQSJRJJODKMLCMB-QNGOZBTKSA-N
MW366.44 g/mol
LogP4.21
Rot. Bonds6

About [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 124850551) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID124850551
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(/C=N\Nc3ccccc3)c2)cc1
InChIInChI=1S/C20H18N2O3S/c1-16-10-12-20(13-11-16)26(23,24)25-19-9-5-6-17(14-19)15-21-22-18-7-3-2-4-8-18/h2-15,22H,1H3/b21-15-
InChIKeyQSJRJJODKMLCMB-QNGOZBTKSA-N
XLogP4.21
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
4-methyl-N-[(3-phenoxyphenyl)methylideneamino]aniline;hydrochloride
CID 73242918
[3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate
CID 177460501
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581
4-methyl-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110505475
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid
CID 126465894
N-[(3-ethoxyphenyl)methylideneamino]aniline
CID 169381619
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 94844790
N-[[3-(2-methoxyethoxy)phenyl]methylideneamino]aniline
CID 169382542
[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126207081

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 124850551) is [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(/C=N\Nc3ccccc3)c2)cc1.
What is the InChIKey of [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is QSJRJJODKMLCMB-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-16-10-12-20(13-11-16)26(23,24)25-19-9-5-6-17(14-19)15-21-22-18-7-3-2-4-8-18/h2-15,22H,1H3/b21-15-.
What are the key properties of [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 124850551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).