3-acetyl-2-methylbenzenesulfonic acid

C9H10O4S — CID 23042311

IUPAC3-acetyl-2-methylbenzenesulfonic acid
SMILESCC(=O)c1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C9H10O4S/c1-6-8(7(2)10)4-3-5-9(6)14(11,12)13/h3-5H,1-2H3,(H,11,12,13)
InChIKeyFVJSKSAKGOCUIU-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.44
Rot. Bonds2

About 3-acetyl-2-methylbenzenesulfonic acid

3-acetyl-2-methylbenzenesulfonic acid (PubChem CID 23042311) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-acetyl-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-acetyl-2-methylbenzenesulfonic acid
PubChem CID23042311
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-acetyl-2-methylbenzenesulfonic acid
SMILESCC(=O)c1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C9H10O4S/c1-6-8(7(2)10)4-3-5-9(6)14(11,12)13/h3-5H,1-2H3,(H,11,12,13)
InChIKeyFVJSKSAKGOCUIU-UHFFFAOYSA-N
XLogP1.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
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-acetyl-2-methylbenzenesulfonic acid?
The IUPAC name of 3-acetyl-2-methylbenzenesulfonic acid (CID 23042311) is 3-acetyl-2-methylbenzenesulfonic acid.
What is the SMILES notation for 3-acetyl-2-methylbenzenesulfonic acid?
The canonical SMILES for 3-acetyl-2-methylbenzenesulfonic acid is CC(=O)c1cccc(S(=O)(=O)O)c1C.
What is the InChIKey of 3-acetyl-2-methylbenzenesulfonic acid?
The InChIKey is FVJSKSAKGOCUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-6-8(7(2)10)4-3-5-9(6)14(11,12)13/h3-5H,1-2H3,(H,11,12,13).
What are the key properties of 3-acetyl-2-methylbenzenesulfonic acid?
3-acetyl-2-methylbenzenesulfonic acid has a molecular weight of 214.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylbenzenesulfonic acid is sourced from PubChem (CID 23042311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).