5-(hydroxymethyl)-2-methoxybenzenesulfonic acid

C8H10O5S — CID 87294269

IUPAC5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(CO)cc1S(=O)(=O)O
InChIInChI=1S/C8H10O5S/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12/h2-4,9H,5H2,1H3,(H,10,11,12)
InChIKeyLIDURCYCOVQNMX-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.43
Rot. Bonds3

About 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid

5-(hydroxymethyl)-2-methoxybenzenesulfonic acid (PubChem CID 87294269) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
PubChem CID87294269
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(CO)cc1S(=O)(=O)O
InChIInChI=1S/C8H10O5S/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12/h2-4,9H,5H2,1H3,(H,10,11,12)
InChIKeyLIDURCYCOVQNMX-UHFFFAOYSA-N
XLogP0.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
CID 170867430
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
N-(2-ethoxyethyl)-5-(hydroxymethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 81073746
N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 113241762
5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988140
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methanol
CID 139947952
(3-methoxy-4-phosphanyloxyphenyl)methanol
CID 89023367
[4-(hydroxymethyl)-2-methoxyphenyl] formate
CID 134186869
5-bromo-N-[5-(hydroxymethyl)-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 3825537

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid (CID 87294269) is 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid is COc1ccc(CO)cc1S(=O)(=O)O.
What is the InChIKey of 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid?
The InChIKey is LIDURCYCOVQNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12/h2-4,9H,5H2,1H3,(H,10,11,12).
What are the key properties of 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid?
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid has a molecular weight of 218.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 87294269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).