2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid

C13H14O8S2 — CID 86745410

IUPAC2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cc(O)ccc1O
InChIInChI=1S/C7H8O3S.C6H6O5S/c1-6-2-4-7(5-3-6)11(8,9)10;7-4-1-2-5(8)6(3-4)12(9,10)11/h2-5H,1H3,(H,8,9,10);1-3,7-8H,(H,9,10,11)
InChIKeyYJIUOOBEYRNODY-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.59
Rot. Bonds2

About 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid

2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid (PubChem CID 86745410) has the molecular formula C13H14O8S2 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
PubChem CID86745410
Molecular FormulaC13H14O8S2
Molecular Weight362.38 g/mol
Exact Mass362.01
IUPAC Name2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cc(O)ccc1O
InChIInChI=1S/C7H8O3S.C6H6O5S/c1-6-2-4-7(5-3-6)11(8,9)10;7-4-1-2-5(8)6(3-4)12(9,10)11/h2-5H,1H3,(H,8,9,10);1-3,7-8H,(H,9,10,11)
InChIKeyYJIUOOBEYRNODY-UHFFFAOYSA-N
XLogP1.59
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
2,5-dihydroxybenzenesulfonic acid;N-ethylethanamine
CID 17506
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid (CID 86745410) is 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid?
The InChIKey is YJIUOOBEYRNODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H6O5S/c1-6-2-4-7(5-3-6)11(8,9)10;7-4-1-2-5(8)6(3-4)12(9,10)11/h2-5H,1H3,(H,8,9,10);1-3,7-8H,(H,9,10,11).
What are the key properties of 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid?
2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid has a molecular weight of 362.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86745410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).