5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one

C12H15ClO4S — CID 20802092

IUPAC5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15ClO4S/c1-9(14)8-11(17-2)12(13)18(15,16)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyBMBSXQVFMBHTDV-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.02
Rot. Bonds6

About 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one

5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one (PubChem CID 20802092) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one
PubChem CID20802092
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15ClO4S/c1-9(14)8-11(17-2)12(13)18(15,16)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyBMBSXQVFMBHTDV-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
6,6-Dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802095
6,6-Dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802096
6-Chloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802103
6-Chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802104
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
1-(Benzenesulfonyl)-1-chloropropan-2-one
CID 12428052
Methyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13332019
Methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
CID 139190337
Propionic acid, 2-chloro-3-phenylsulfonyl, methyl ester
CID 555250
3-(Benzenesulfonyl)-4-methoxybutan-2-one
CID 5323939

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one (CID 20802092) is 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one is COC(CC(C)=O)C(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one?
The InChIKey is BMBSXQVFMBHTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-9(14)8-11(17-2)12(13)18(15,16)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one?
5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one has a molecular weight of 290.77 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-5-chloro-4-methoxypentan-2-one is sourced from PubChem (CID 20802092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).