5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid

C9H12O7S2 — CID 87294087

IUPAC5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(CCO)cc1S(=O)(=O)O
InChIInChI=1S/C9H12O7S2/c1-6-8(17(11,12)13)4-7(2-3-10)5-9(6)18(14,15)16/h4-5,10H,2-3H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyIWZJKLWSIZODJA-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.02
Rot. Bonds4

About 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid

5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid (PubChem CID 87294087) has the molecular formula C9H12O7S2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid
PubChem CID87294087
Molecular FormulaC9H12O7S2
Molecular Weight296.32 g/mol
Exact Mass296.00
IUPAC Name5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(CCO)cc1S(=O)(=O)O
InChIInChI=1S/C9H12O7S2/c1-6-8(17(11,12)13)4-7(2-3-10)5-9(6)18(14,15)16/h4-5,10H,2-3H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyIWZJKLWSIZODJA-UHFFFAOYSA-N
XLogP0.02
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid?
The IUPAC name of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid (CID 87294087) is 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid?
The canonical SMILES for 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid is Cc1c(S(=O)(=O)O)cc(CCO)cc1S(=O)(=O)O.
What is the InChIKey of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid?
The InChIKey is IWZJKLWSIZODJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7S2/c1-6-8(17(11,12)13)4-7(2-3-10)5-9(6)18(14,15)16/h4-5,10H,2-3H2,1H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid?
5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid has a molecular weight of 296.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 87294087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).