3-hydroxy-2-methylbenzenesulfonic acid

C7H8O4S — CID 6452778

IUPAC3-hydroxy-2-methylbenzenesulfonic acid
SMILESCc1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C7H8O4S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChIKeyBZOVBIIWPDQIHF-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.95
Rot. Bonds1

About 3-hydroxy-2-methylbenzenesulfonic acid

3-hydroxy-2-methylbenzenesulfonic acid (PubChem CID 6452778) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 3-hydroxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-methylbenzenesulfonic acid
PubChem CID6452778
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name3-hydroxy-2-methylbenzenesulfonic acid
SMILESCc1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C7H8O4S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChIKeyBZOVBIIWPDQIHF-UHFFFAOYSA-N
XLogP0.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylbenzenesulfonic acid?
The IUPAC name of 3-hydroxy-2-methylbenzenesulfonic acid (CID 6452778) is 3-hydroxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-2-methylbenzenesulfonic acid?
The canonical SMILES for 3-hydroxy-2-methylbenzenesulfonic acid is Cc1c(O)cccc1S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-2-methylbenzenesulfonic acid?
The InChIKey is BZOVBIIWPDQIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11).
What are the key properties of 3-hydroxy-2-methylbenzenesulfonic acid?
3-hydroxy-2-methylbenzenesulfonic acid has a molecular weight of 188.20 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 6452778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).