2-(4-methylphenyl)-2-oxoethanesulfonic acid

C9H10O4S — CID 2189570

IUPAC2-(4-methylphenyl)-2-oxoethanesulfonic acid
SMILESCc1ccc(C(=O)CS(=O)(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)9(10)6-14(11,12)13/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyQDOMIQNXYIGAJY-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.07
Rot. Bonds3

About 2-(4-methylphenyl)-2-oxoethanesulfonic acid

2-(4-methylphenyl)-2-oxoethanesulfonic acid (PubChem CID 2189570) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-oxoethanesulfonic acid
PubChem CID2189570
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name2-(4-methylphenyl)-2-oxoethanesulfonic acid
SMILESCc1ccc(C(=O)CS(=O)(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)9(10)6-14(11,12)13/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyQDOMIQNXYIGAJY-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.07
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 2-(4-methylphenyl)-2-oxoethanesulfonic acid?
The IUPAC name of 2-(4-methylphenyl)-2-oxoethanesulfonic acid (CID 2189570) is 2-(4-methylphenyl)-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-oxoethanesulfonic acid is Cc1ccc(C(=O)CS(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-oxoethanesulfonic acid?
The InChIKey is QDOMIQNXYIGAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)9(10)6-14(11,12)13/h2-5H,6H2,1H3,(H,11,12,13).
What are the key properties of 2-(4-methylphenyl)-2-oxoethanesulfonic acid?
2-(4-methylphenyl)-2-oxoethanesulfonic acid has a molecular weight of 214.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-oxoethanesulfonic acid is sourced from PubChem (CID 2189570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).