2-hydroxy-5-(sulfomethyl)benzoic acid

C8H8O6S — CID 87910022

IUPAC2-hydroxy-5-(sulfomethyl)benzoic acid
SMILESO=C(O)c1cc(CS(=O)(=O)O)ccc1O
InChIInChI=1S/C8H8O6S/c9-7-2-1-5(4-15(12,13)14)3-6(7)8(10)11/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
InChIKeyYXHGUYTUEBLVJR-UHFFFAOYSA-N
MW232.21 g/mol
LogP0.48
Rot. Bonds3

About 2-hydroxy-5-(sulfomethyl)benzoic acid

2-hydroxy-5-(sulfomethyl)benzoic acid (PubChem CID 87910022) has the molecular formula C8H8O6S and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-hydroxy-5-(sulfomethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(sulfomethyl)benzoic acid
PubChem CID87910022
Molecular FormulaC8H8O6S
Molecular Weight232.21 g/mol
Exact Mass232.00
IUPAC Name2-hydroxy-5-(sulfomethyl)benzoic acid
SMILESO=C(O)c1cc(CS(=O)(=O)O)ccc1O
InChIInChI=1S/C8H8O6S/c9-7-2-1-5(4-15(12,13)14)3-6(7)8(10)11/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
InChIKeyYXHGUYTUEBLVJR-UHFFFAOYSA-N
XLogP0.48
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
5-(ethylsulfanylmethyl)-2-hydroxybenzoic acid
CID 117222104
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
CID 106698972
5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
CID 67786096
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(sulfomethyl)benzoic acid?
The IUPAC name of 2-hydroxy-5-(sulfomethyl)benzoic acid (CID 87910022) is 2-hydroxy-5-(sulfomethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(sulfomethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(sulfomethyl)benzoic acid is O=C(O)c1cc(CS(=O)(=O)O)ccc1O.
What is the InChIKey of 2-hydroxy-5-(sulfomethyl)benzoic acid?
The InChIKey is YXHGUYTUEBLVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6S/c9-7-2-1-5(4-15(12,13)14)3-6(7)8(10)11/h1-3,9H,4H2,(H,10,11)(H,12,13,14).
What are the key properties of 2-hydroxy-5-(sulfomethyl)benzoic acid?
2-hydroxy-5-(sulfomethyl)benzoic acid has a molecular weight of 232.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(sulfomethyl)benzoic acid is sourced from PubChem (CID 87910022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).