(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate

C15H15NO6S — CID 10735666

IUPAC(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cc(C)c(O)c(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO6S/c1-9-4-5-14(13(6-9)16(18)19)22-23(20,21)12-7-10(2)15(17)11(3)8-12/h4-8,17H,1-3H3
InChIKeyAFIWLJQRILWGEX-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.99
Rot. Bonds4

About (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate

(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate (PubChem CID 10735666) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
PubChem CID10735666
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cc(C)c(O)c(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO6S/c1-9-4-5-14(13(6-9)16(18)19)22-23(20,21)12-7-10(2)15(17)11(3)8-12/h4-8,17H,1-3H3
InChIKeyAFIWLJQRILWGEX-UHFFFAOYSA-N
XLogP2.99
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
CID 60609679
(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate
CID 26528488
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
1,4-dimethyl-2-nitrobenzene
CID 20849377
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate?
The IUPAC name of (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate (CID 10735666) is (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate?
The canonical SMILES for (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate is Cc1ccc(OS(=O)(=O)c2cc(C)c(O)c(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate?
The InChIKey is AFIWLJQRILWGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-9-4-5-14(13(6-9)16(18)19)22-23(20,21)12-7-10(2)15(17)11(3)8-12/h4-8,17H,1-3H3.
What are the key properties of (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate?
(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate has a molecular weight of 337.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 10735666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).