1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one

C10H11ClO3S — CID 13448689

IUPAC1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one
SMILESCC(=O)C(Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H11ClO3S/c1-7-3-5-9(6-4-7)15(13,14)10(11)8(2)12/h3-6,10H,1-2H3
InChIKeyJVACZWYDJHXNNJ-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.92
Rot. Bonds3

About 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one

1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one (PubChem CID 13448689) has the molecular formula C10H11ClO3S and a molecular weight of 246.72 g/mol. Its IUPAC name is 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one
PubChem CID13448689
Molecular FormulaC10H11ClO3S
Molecular Weight246.72 g/mol
Exact Mass246.01
IUPAC Name1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one
SMILESCC(=O)C(Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H11ClO3S/c1-7-3-5-9(6-4-7)15(13,14)10(11)8(2)12/h3-6,10H,1-2H3
InChIKeyJVACZWYDJHXNNJ-UHFFFAOYSA-N
XLogP1.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one?
The IUPAC name of 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one (CID 13448689) is 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one is CC(=O)C(Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one?
The InChIKey is JVACZWYDJHXNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-7-3-5-9(6-4-7)15(13,14)10(11)8(2)12/h3-6,10H,1-2H3.
What are the key properties of 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one?
1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one has a molecular weight of 246.72 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-methylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 13448689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).