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

C13H18O4S — CID 20600543

IUPAC6-(benzenesulfonyl)-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O4S/c1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3
InChIKeyVMTMFBKYDMTWNS-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.84
Rot. Bonds7

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

6-(benzenesulfonyl)-4-methoxyhexan-2-one (PubChem CID 20600543) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-methoxyhexan-2-one
PubChem CID20600543
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name6-(benzenesulfonyl)-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O4S/c1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3
InChIKeyVMTMFBKYDMTWNS-UHFFFAOYSA-N
XLogP1.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one?
The IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one (CID 20600543) is 6-(benzenesulfonyl)-4-methoxyhexan-2-one.
What is the SMILES notation for 6-(benzenesulfonyl)-4-methoxyhexan-2-one?
The canonical SMILES for 6-(benzenesulfonyl)-4-methoxyhexan-2-one is COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.
What is the InChIKey of 6-(benzenesulfonyl)-4-methoxyhexan-2-one?
The InChIKey is VMTMFBKYDMTWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-4-methoxyhexan-2-one?
6-(benzenesulfonyl)-4-methoxyhexan-2-one has a molecular weight of 270.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4-methoxyhexan-2-one is sourced from PubChem (CID 20600543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).