4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol

C14H14O5S — CID 23312060

IUPAC4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol
SMILESCOc1ccc(S(=O)(=O)c2cc(O)c(O)cc2C)cc1
InChIInChI=1S/C14H14O5S/c1-9-7-12(15)13(16)8-14(9)20(17,18)11-5-3-10(19-2)4-6-11/h3-8,15-16H,1-2H3
InChIKeyLQIGTWCZQANKAN-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.25
Rot. Bonds3

About 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol

4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol (PubChem CID 23312060) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol
PubChem CID23312060
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol
SMILESCOc1ccc(S(=O)(=O)c2cc(O)c(O)cc2C)cc1
InChIInChI=1S/C14H14O5S/c1-9-7-12(15)13(16)8-14(9)20(17,18)11-5-3-10(19-2)4-6-11/h3-8,15-16H,1-2H3
InChIKeyLQIGTWCZQANKAN-UHFFFAOYSA-N
XLogP2.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
[5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
CID 70444511
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
2-amino-5-(4-methoxyphenyl)sulfonylphenol
CID 168654688
2,4-bis[(4-ethylphenyl)sulfonyl]-5-methylphenol
CID 139696741
1-[2-hydroxy-7-methoxy-3-(4-methoxyphenyl)sulfonylnaphthalen-1-yl]-7-methoxy-3-(4-methoxyphenyl)sulfonylnaphthalen-2-ol
CID 11093677
1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
CID 91532312
4-(4-methoxyphenyl)sulfonyl-2,3-dimethylpyridine
CID 54189244
5,8-bis[(4-methoxyphenyl)sulfonyl]quinoxaline
CID 71186031
[4-(4-methoxyphenyl)sulfonylphenyl] hypoiodite
CID 118689702
N-[3-(4,5-dihydroxy-2-methylphenyl)sulfonylphenyl]acetamide
CID 23312094

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol (CID 23312060) is 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol is COc1ccc(S(=O)(=O)c2cc(O)c(O)cc2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol?
The InChIKey is LQIGTWCZQANKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-9-7-12(15)13(16)8-14(9)20(17,18)11-5-3-10(19-2)4-6-11/h3-8,15-16H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol?
4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol has a molecular weight of 294.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol is sourced from PubChem (CID 23312060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).