[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate

C15H15NO5S — CID 135699001

IUPAC[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate
SMILESC/C(=N\O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C15H15NO5S/c1-10-3-6-13(7-4-10)22(19,20)21-12-5-8-14(11(2)16-18)15(17)9-12/h3-9,17-18H,1-2H3/b16-11+
InChIKeyTYUQGNFYJYYZLL-LFIBNONCSA-N
MW321.35 g/mol
LogP2.67
Rot. Bonds4

About [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate

[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 135699001) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate
PubChem CID135699001
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate
SMILESC/C(=N\O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C15H15NO5S/c1-10-3-6-13(7-4-10)22(19,20)21-12-5-8-14(11(2)16-18)15(17)9-12/h3-9,17-18H,1-2H3/b16-11+
InChIKeyTYUQGNFYJYYZLL-LFIBNONCSA-N
XLogP2.67
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenol
CID 137082808
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
CID 88673399
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate (CID 135699001) is [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate is C/C(=N\O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1O.
What is the InChIKey of [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is TYUQGNFYJYYZLL-LFIBNONCSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-10-3-6-13(7-4-10)22(19,20)21-12-5-8-14(11(2)16-18)15(17)9-12/h3-9,17-18H,1-2H3/b16-11+.
What are the key properties of [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate?
[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135699001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).