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

C14H14O4S — CID 101301646

IUPAC4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol
SMILESCc1ccccc1S(=O)(=O)c1c(C)ccc(O)c1O
InChIInChI=1S/C14H14O4S/c1-9-5-3-4-6-12(9)19(17,18)14-10(2)7-8-11(15)13(14)16/h3-8,15-16H,1-2H3
InChIKeyBZGDZHWQLFWVFD-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.55
Rot. Bonds2

About 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol

4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol (PubChem CID 101301646) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol.

Molecular Properties

Compound Name4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol
PubChem CID101301646
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol
SMILESCc1ccccc1S(=O)(=O)c1c(C)ccc(O)c1O
InChIInChI=1S/C14H14O4S/c1-9-5-3-4-6-12(9)19(17,18)14-10(2)7-8-11(15)13(14)16/h3-8,15-16H,1-2H3
InChIKeyBZGDZHWQLFWVFD-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

2-(2-hydroxyphenyl)sulfonyl-3-methylphenol
CID 101301572
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
2-(4-hydroxy-2-methylphenyl)sulfonyl-3-methylphenol
CID 101301757
3-(2-hydroxy-3-methylphenyl)sulfonyl-2,6-dimethylphenol
CID 101301834
3-(2-hydroxyphenyl)sulfonyl-2,6-dimethylphenol
CID 101301613
2-methylbenzenesulfonamide
CID 6924
2-methylbenzenesulfonic acid
CID 6925
5-ethyl-2,4-bis[(2-methylphenyl)sulfonyl]phenol
CID 139696742
3-(2-hydroxy-3,6-dimethylphenyl)sulfonyl-2,5,6-trimethylphenol
CID 101302130
2-(5-hydroxy-2,3-dimethylphenyl)sulfonyl-3,6-dimethylphenol
CID 101301971
1,2-dichloro-3,4,5-trimethyl-6-(2-methylphenyl)sulfonylbenzene
CID 91456082
ethane;2-methylbenzenesulfonic acid
CID 54049338

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol?
The IUPAC name of 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol (CID 101301646) is 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol.
What is the SMILES notation for 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol?
The canonical SMILES for 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol is Cc1ccccc1S(=O)(=O)c1c(C)ccc(O)c1O.
What is the InChIKey of 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol?
The InChIKey is BZGDZHWQLFWVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-5-3-4-6-12(9)19(17,18)14-10(2)7-8-11(15)13(14)16/h3-8,15-16H,1-2H3.
What are the key properties of 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol?
4-methyl-3-(2-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 4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol is sourced from PubChem (CID 101301646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).