1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one

C10H10O4S — CID 88815400

IUPAC1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one
SMILESCc1cc(C(=O)CC=S(=O)=O)ccc1O
InChIInChI=1S/C10H10O4S/c1-7-6-8(2-3-9(7)11)10(12)4-5-15(13)14/h2-3,5-6,11H,4H2,1H3
InChIKeySMELVMHPFNPGLE-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.95
Rot. Bonds3

About 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one

1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one (PubChem CID 88815400) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one
PubChem CID88815400
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one
SMILESCc1cc(C(=O)CC=S(=O)=O)ccc1O
InChIInChI=1S/C10H10O4S/c1-7-6-8(2-3-9(7)11)10(12)4-5-15(13)14/h2-3,5-6,11H,4H2,1H3
InChIKeySMELVMHPFNPGLE-UHFFFAOYSA-N
XLogP0.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 19890098
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide
CID 167044687
3-hydroxy-4-methylbenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 160831829
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide
CID 114008304
4-hydroxy-N,3-dimethyl-N-pentan-3-ylbenzamide
CID 103956399
4-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-methylbenzamide
CID 103957694

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one?
The IUPAC name of 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one (CID 88815400) is 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one is Cc1cc(C(=O)CC=S(=O)=O)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one?
The InChIKey is SMELVMHPFNPGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-7-6-8(2-3-9(7)11)10(12)4-5-15(13)14/h2-3,5-6,11H,4H2,1H3.
What are the key properties of 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one?
1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one has a molecular weight of 226.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one is sourced from PubChem (CID 88815400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).