2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid

C15H15NO6S — CID 118112491

IUPAC2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])c(-c2cc(C)ccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C15H15NO6S/c1-9-4-5-15(23(19,20)21)12(6-9)11-7-10(2)14(22-3)8-13(11)16(17)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyCBNWJXZIDMLGOH-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.13
Rot. Bonds4

About 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid

2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid (PubChem CID 118112491) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid
PubChem CID118112491
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])c(-c2cc(C)ccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C15H15NO6S/c1-9-4-5-15(23(19,20)21)12(6-9)11-7-10(2)14(22-3)8-13(11)16(17)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyCBNWJXZIDMLGOH-UHFFFAOYSA-N
XLogP3.13
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
CID 82039510
(5-methoxy-2,4-dimethylphenyl)-(4-methyl-2-nitrophenyl)diazene
CID 171057593
2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
CID 18364680
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
CID 134936765
3-amino-2-methoxy-4-nitrobenzenesulfonic acid
CID 170850512
5-azido-4-methoxy-2-nitrobenzenesulfonic acid
CID 151318630
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid (CID 118112491) is 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid is COc1cc([N+](=O)[O-])c(-c2cc(C)ccc2S(=O)(=O)O)cc1C.
What is the InChIKey of 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid?
The InChIKey is CBNWJXZIDMLGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-9-4-5-15(23(19,20)21)12(6-9)11-7-10(2)14(22-3)8-13(11)16(17)18/h4-8H,1-3H3,(H,19,20,21).
What are the key properties of 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid?
2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid has a molecular weight of 337.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 118112491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).