methyl 2,5-dihydroxybenzenesulfonate

C7H8O5S — CID 139035954

IUPACmethyl 2,5-dihydroxybenzenesulfonate
SMILESCOS(=O)(=O)c1cc(O)ccc1O
InChIInChI=1S/C7H8O5S/c1-12-13(10,11)7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3
InChIKeyHIENUKMMFKKBPS-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.43
Rot. Bonds2

About methyl 2,5-dihydroxybenzenesulfonate

methyl 2,5-dihydroxybenzenesulfonate (PubChem CID 139035954) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is methyl 2,5-dihydroxybenzenesulfonate.

Molecular Properties

Compound Namemethyl 2,5-dihydroxybenzenesulfonate
PubChem CID139035954
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Namemethyl 2,5-dihydroxybenzenesulfonate
SMILESCOS(=O)(=O)c1cc(O)ccc1O
InChIInChI=1S/C7H8O5S/c1-12-13(10,11)7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3
InChIKeyHIENUKMMFKKBPS-UHFFFAOYSA-N
XLogP0.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.43
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

propan-2-yl 2,5-dihydroxybenzenesulfonate
CID 139034807
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
benzene-1,2,4-triol;ethanesulfonic acid
CID 173057683
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
4-(5-hydroxy-2-methylphenyl)sulfonyl-2,5-dimethylphenol
CID 101301917

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dihydroxybenzenesulfonate?
The IUPAC name of methyl 2,5-dihydroxybenzenesulfonate (CID 139035954) is methyl 2,5-dihydroxybenzenesulfonate.
What is the SMILES notation for methyl 2,5-dihydroxybenzenesulfonate?
The canonical SMILES for methyl 2,5-dihydroxybenzenesulfonate is COS(=O)(=O)c1cc(O)ccc1O.
What is the InChIKey of methyl 2,5-dihydroxybenzenesulfonate?
The InChIKey is HIENUKMMFKKBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c1-12-13(10,11)7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3.
What are the key properties of methyl 2,5-dihydroxybenzenesulfonate?
methyl 2,5-dihydroxybenzenesulfonate has a molecular weight of 204.20 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dihydroxybenzenesulfonate is sourced from PubChem (CID 139035954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).