3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid

C8H10O5S — CID 45093496

IUPAC3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid
SMILESCc1cc(O)c(S(=O)(=O)O)c(C)c1O
InChIInChI=1S/C8H10O5S/c1-4-3-6(9)8(14(11,12)13)5(2)7(4)10/h3,9-10H,1-2H3,(H,11,12,13)
InChIKeyXVSAPGXNKFTLMG-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.96
Rot. Bonds1

About 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid

3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid (PubChem CID 45093496) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid
PubChem CID45093496
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid
SMILESCc1cc(O)c(S(=O)(=O)O)c(C)c1O
InChIInChI=1S/C8H10O5S/c1-4-3-6(9)8(14(11,12)13)5(2)7(4)10/h3,9-10H,1-2H3,(H,11,12,13)
InChIKeyXVSAPGXNKFTLMG-UHFFFAOYSA-N
XLogP0.96
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sultosilic Acid
CID 68775
Benzenesulfonic acid, 2,5-dihydroxy-4-(1-methylheptadecyl)-, sodium salt (1:1)
CID 23668807
2,5-Dihydroxy-4-octadecylbenzenesulphonic acid
CID 81069
3-Hydroxy-2-methylbenzenesulfonic acid
CID 6452778
2-Hydroxy-4-methylbenzenesulfonic acid
CID 89674
2-Hydroxy-6-methylbenzenesulfonic acid
CID 3016392
3-Hydroxy-4-methylbenzenesulfonic acid
CID 12496992
Agn-PC-0myvgv
CID 10106850
2-Methyl-5-(4-methylphenyl)sulfonylbenzene-1,4-diol
CID 11403185
2-Hydroxy-3-isopropyl-6-methyl-benzenesulfonic acid
CID 458334
3-Hydroxy-2,4,6-trimethylbenzenesulfonyl chloride
CID 84797178
3,5-Dimethyl-2-(4-methylphenyl)sulfonylbenzene-1,4-diol
CID 12129866

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid?
The IUPAC name of 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid (CID 45093496) is 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid.
What is the SMILES notation for 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid?
The canonical SMILES for 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid is Cc1cc(O)c(S(=O)(=O)O)c(C)c1O.
What is the InChIKey of 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid?
The InChIKey is XVSAPGXNKFTLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c1-4-3-6(9)8(14(11,12)13)5(2)7(4)10/h3,9-10H,1-2H3,(H,11,12,13).
What are the key properties of 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid?
3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid has a molecular weight of 218.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2,4-dimethylbenzenesulfonic acid is sourced from PubChem (CID 45093496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).