2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid

C15H14O6S2 — CID 87703391

IUPAC2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid
SMILESCOc1ccccc1-c1cc(C)c(C=S(=O)=O)cc1S(=O)(=O)O
InChIInChI=1S/C15H14O6S2/c1-10-7-13(12-5-3-4-6-14(12)21-2)15(23(18,19)20)8-11(10)9-22(16)17/h3-9H,1-2H3,(H,18,19,20)
InChIKeyCJUCUOJHQJGHEX-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.95
Rot. Bonds4

About 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid

2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid (PubChem CID 87703391) has the molecular formula C15H14O6S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid
PubChem CID87703391
Molecular FormulaC15H14O6S2
Molecular Weight354.41 g/mol
Exact Mass354.02
IUPAC Name2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid
SMILESCOc1ccccc1-c1cc(C)c(C=S(=O)=O)cc1S(=O)(=O)O
InChIInChI=1S/C15H14O6S2/c1-10-7-13(12-5-3-4-6-14(12)21-2)15(23(18,19)20)8-11(10)9-22(16)17/h3-9H,1-2H3,(H,18,19,20)
InChIKeyCJUCUOJHQJGHEX-UHFFFAOYSA-N
XLogP1.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid
CID 87269861
4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
CID 163837989
5-chloro-2-(2-methoxyphenyl)-4-methylphenol
CID 39232302
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
CID 54230664
3-(2-methoxyphenyl)-4-methylbenzenesulfonyl chloride
CID 82308085
methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620325
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
2-(4-methoxy-5-methyl-2-nitrophenyl)-4-methylbenzenesulfonic acid
CID 118112491
2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene
CID 173187530
4-(2-methoxyphenyl)-2,5-dimethylpyridine
CID 155353771
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane
CID 91116742

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid?
The IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid (CID 87703391) is 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid is COc1ccccc1-c1cc(C)c(C=S(=O)=O)cc1S(=O)(=O)O.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid?
The InChIKey is CJUCUOJHQJGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S2/c1-10-7-13(12-5-3-4-6-14(12)21-2)15(23(18,19)20)8-11(10)9-22(16)17/h3-9H,1-2H3,(H,18,19,20).
What are the key properties of 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid?
2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid has a molecular weight of 354.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid is sourced from PubChem (CID 87703391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).