[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate

C14H17ClO5S — CID 22114231

IUPAC[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate
SMILESCCC(C)(OC(=O)CCl)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H17ClO5S/c1-4-14(2,20-12(16)9-15)13(17)10-5-7-11(8-6-10)21(3,18)19/h5-8H,4,9H2,1-3H3
InChIKeyZMNWXXCWLGXNSC-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.22
Rot. Bonds6

About [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate

[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate (PubChem CID 22114231) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate
PubChem CID22114231
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Name[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate
SMILESCCC(C)(OC(=O)CCl)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H17ClO5S/c1-4-14(2,20-12(16)9-15)13(17)10-5-7-11(8-6-10)21(3,18)19/h5-8H,4,9H2,1-3H3
InChIKeyZMNWXXCWLGXNSC-UHFFFAOYSA-N
XLogP2.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
CID 11360278
[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate
CID 57040335
2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 68606098
(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid
CID 11764354
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate?
The IUPAC name of [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate (CID 22114231) is [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate.
What is the SMILES notation for [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate?
The canonical SMILES for [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate is CCC(C)(OC(=O)CCl)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate?
The InChIKey is ZMNWXXCWLGXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-4-14(2,20-12(16)9-15)13(17)10-5-7-11(8-6-10)21(3,18)19/h5-8H,4,9H2,1-3H3.
What are the key properties of [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate?
[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate has a molecular weight of 332.81 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate is sourced from PubChem (CID 22114231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).