4-methyl-2-(2-oxopropyl)benzenesulfonic acid

C10H12O4S — CID 19030411

IUPAC4-methyl-2-(2-oxopropyl)benzenesulfonic acid
SMILESCC(=O)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C10H12O4S/c1-7-3-4-10(15(12,13)14)9(5-7)6-8(2)11/h3-5H,6H2,1-2H3,(H,12,13,14)
InChIKeyXDROYGBAORSXCF-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.37
Rot. Bonds3

About 4-methyl-2-(2-oxopropyl)benzenesulfonic acid

4-methyl-2-(2-oxopropyl)benzenesulfonic acid (PubChem CID 19030411) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-methyl-2-(2-oxopropyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(2-oxopropyl)benzenesulfonic acid
PubChem CID19030411
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name4-methyl-2-(2-oxopropyl)benzenesulfonic acid
SMILESCC(=O)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C10H12O4S/c1-7-3-4-10(15(12,13)14)9(5-7)6-8(2)11/h3-5H,6H2,1-2H3,(H,12,13,14)
InChIKeyXDROYGBAORSXCF-UHFFFAOYSA-N
XLogP1.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.37
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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Related Compounds

2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
1-(2-chloro-5-methylphenyl)propan-2-one
CID 58483794
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
CID 173060595
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxopropyl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(2-oxopropyl)benzenesulfonic acid (CID 19030411) is 4-methyl-2-(2-oxopropyl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(2-oxopropyl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(2-oxopropyl)benzenesulfonic acid is CC(=O)Cc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-(2-oxopropyl)benzenesulfonic acid?
The InChIKey is XDROYGBAORSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7-3-4-10(15(12,13)14)9(5-7)6-8(2)11/h3-5H,6H2,1-2H3,(H,12,13,14).
What are the key properties of 4-methyl-2-(2-oxopropyl)benzenesulfonic acid?
4-methyl-2-(2-oxopropyl)benzenesulfonic acid has a molecular weight of 228.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxopropyl)benzenesulfonic acid is sourced from PubChem (CID 19030411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).