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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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).