[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C16H18N2O3S — CID 78614107

IUPAC[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C=NN(C)C)cc1
InChIInChI=1S/C16H18N2O3S/c1-13-8-10-15(11-9-13)22(19,20)21-16-7-5-4-6-14(16)12-17-18(2)3/h4-12H,1-3H3
InChIKeySBABHSOZHITNEP-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.66
Rot. Bonds5

About [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 78614107) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID78614107
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C=NN(C)C)cc1
InChIInChI=1S/C16H18N2O3S/c1-13-8-10-15(11-9-13)22(19,20)21-16-7-5-4-6-14(16)12-17-18(2)3/h4-12H,1-3H3
InChIKeySBABHSOZHITNEP-UHFFFAOYSA-N
XLogP2.66
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
(Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium
CID 11864095
[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 4689254
[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 22185544
[2-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219717
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 94844792
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 124529730
[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126218820
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2885442

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 78614107) is [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2C=NN(C)C)cc1.
What is the InChIKey of [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is SBABHSOZHITNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-13-8-10-15(11-9-13)22(19,20)21-16-7-5-4-6-14(16)12-17-18(2)3/h4-12H,1-3H3.
What are the key properties of [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 318.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 78614107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).