propan-2-yl 2,5-dihydroxybenzenesulfonate

C9H12O5S — CID 139034807

IUPACpropan-2-yl 2,5-dihydroxybenzenesulfonate
SMILESCC(C)OS(=O)(=O)c1cc(O)ccc1O
InChIInChI=1S/C9H12O5S/c1-6(2)14-15(12,13)9-5-7(10)3-4-8(9)11/h3-6,10-11H,1-2H3
InChIKeyAAJJZUWUJDJYJH-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.21
Rot. Bonds3

About propan-2-yl 2,5-dihydroxybenzenesulfonate

propan-2-yl 2,5-dihydroxybenzenesulfonate (PubChem CID 139034807) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is propan-2-yl 2,5-dihydroxybenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2,5-dihydroxybenzenesulfonate
PubChem CID139034807
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Namepropan-2-yl 2,5-dihydroxybenzenesulfonate
SMILESCC(C)OS(=O)(=O)c1cc(O)ccc1O
InChIInChI=1S/C9H12O5S/c1-6(2)14-15(12,13)9-5-7(10)3-4-8(9)11/h3-6,10-11H,1-2H3
InChIKeyAAJJZUWUJDJYJH-UHFFFAOYSA-N
XLogP1.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dihydroxybenzenesulfonate
CID 139035954
CID 88758961
CID 88758961
2,5-dihydroxybenzenesulfonate
CID 3625248
magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate
CID 141144154
2,5-dihydroxybenzenesulfonic acid;N-ethylethanamine
CID 17506
2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
CID 86745410
3-(5-hydroxy-2-methylphenyl)sulfonyl-4-methylphenol
CID 101301765
propan-2-yl azulene-1-sulfonate
CID 154190789
benzene-1,2,4-triol;ethanesulfonic acid
CID 173057683
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
2-(propan-2-ylsulfonimidoyl)phenol
CID 130034492

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,5-dihydroxybenzenesulfonate?
The IUPAC name of propan-2-yl 2,5-dihydroxybenzenesulfonate (CID 139034807) is propan-2-yl 2,5-dihydroxybenzenesulfonate.
What is the SMILES notation for propan-2-yl 2,5-dihydroxybenzenesulfonate?
The canonical SMILES for propan-2-yl 2,5-dihydroxybenzenesulfonate is CC(C)OS(=O)(=O)c1cc(O)ccc1O.
What is the InChIKey of propan-2-yl 2,5-dihydroxybenzenesulfonate?
The InChIKey is AAJJZUWUJDJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-6(2)14-15(12,13)9-5-7(10)3-4-8(9)11/h3-6,10-11H,1-2H3.
What are the key properties of propan-2-yl 2,5-dihydroxybenzenesulfonate?
propan-2-yl 2,5-dihydroxybenzenesulfonate has a molecular weight of 232.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-dihydroxybenzenesulfonate is sourced from PubChem (CID 139034807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).