6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one

C13H17ClO4S — CID 20802100

IUPAC6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17ClO4S/c1-10(15)8-11(18-2)9-13(14)19(16,17)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3
InChIKeyVCWNVAIBSWUIOE-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.41
Rot. Bonds7

About 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one

6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one (PubChem CID 20802100) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one
PubChem CID20802100
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Name6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17ClO4S/c1-10(15)8-11(18-2)9-13(14)19(16,17)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3
InChIKeyVCWNVAIBSWUIOE-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.41
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

Methyl 6-(benzenesulfonyl)-6-chlorohexanoate
CID 15647913
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)sulfinyl-4-methoxyhexan-2-one
CID 23531605
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 23531608
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
Methyl 7-(benzenesulfonyl)-7-chloroheptanoate
CID 134907519
(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one
CID 154707785
3-(Benzenesulfonyl)-4-methoxybutan-2-one
CID 5323939

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one?
The IUPAC name of 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one (CID 20802100) is 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one.
What is the SMILES notation for 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one?
The canonical SMILES for 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one is COC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one?
The InChIKey is VCWNVAIBSWUIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-10(15)8-11(18-2)9-13(14)19(16,17)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one?
6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one has a molecular weight of 304.80 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one is sourced from PubChem (CID 20802100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).