[2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C15H16N4O3S — CID 5347679

IUPAC[2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1
InChIInChI=1S/C15H16N4O3S/c1-11-6-8-13(9-7-11)23(20,21)22-14-5-3-2-4-12(14)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)/b18-10+
InChIKeyKCHFGJOXPLWNIY-VCHYOVAHSA-N
MW332.39 g/mol
LogP1.37
Rot. Bonds5

About [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 5347679) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID5347679
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name[2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1
InChIInChI=1S/C15H16N4O3S/c1-11-6-8-13(9-7-11)23(20,21)22-14-5-3-2-4-12(14)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)/b18-10+
InChIKeyKCHFGJOXPLWNIY-VCHYOVAHSA-N
XLogP1.37
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 5347679) is [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1.
What is the InChIKey of [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is KCHFGJOXPLWNIY-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-11-6-8-13(9-7-11)23(20,21)22-14-5-3-2-4-12(14)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)/b18-10+.
What are the key properties of [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 332.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5347679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).