3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol

C14H14O4S — CID 101301677

IUPAC3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol
SMILESCc1cccc(S(=O)(=O)c2ccc(C)c(O)c2O)c1
InChIInChI=1S/C14H14O4S/c1-9-4-3-5-11(8-9)19(17,18)12-7-6-10(2)13(15)14(12)16/h3-8,15-16H,1-2H3
InChIKeyTXZZNQRLSSOGJO-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.55
Rot. Bonds2

About 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol

3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol (PubChem CID 101301677) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol.

Molecular Properties

Compound Name3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol
PubChem CID101301677
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol
SMILESCc1cccc(S(=O)(=O)c2ccc(C)c(O)c2O)c1
InChIInChI=1S/C14H14O4S/c1-9-4-3-5-11(8-9)19(17,18)12-7-6-10(2)13(15)14(12)16/h3-8,15-16H,1-2H3
InChIKeyTXZZNQRLSSOGJO-UHFFFAOYSA-N
XLogP2.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(3-methylphenyl)sulfonylphenol
CID 134285490
2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylphenol
CID 101301738
4-(3-methylphenyl)sulfonylphenol
CID 19739466
2-(3-hydroxyphenyl)sulfonyl-5-methylphenol
CID 101301580
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
5-methyl-4-(3-methylphenyl)sulfonylbenzene-1,3-diol
CID 101301651
3-(2-hydroxy-3-methylphenyl)sulfonyl-2,6-dimethylphenol
CID 101301834
(2,5-dimethylphenyl)-methylidene-(3-methylphenyl)-oxo-λ6-sulfane
CID 143136694
tert-butyl 3-methylbenzenesulfonate
CID 22436753
3-methylbenzenesulfonamide
CID 69347063
(3-methylphenyl)sulfonylazanide
CID 158627668
2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde
CID 174933415

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol?
The IUPAC name of 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol (CID 101301677) is 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol.
What is the SMILES notation for 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol?
The canonical SMILES for 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol is Cc1cccc(S(=O)(=O)c2ccc(C)c(O)c2O)c1.
What is the InChIKey of 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol?
The InChIKey is TXZZNQRLSSOGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-4-3-5-11(8-9)19(17,18)12-7-6-10(2)13(15)14(12)16/h3-8,15-16H,1-2H3.
What are the key properties of 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol?
3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol has a molecular weight of 278.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(3-methylphenyl)sulfonylbenzene-1,2-diol is sourced from PubChem (CID 101301677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).