[1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate

C24H30O7S2 — CID 58602187

IUPAC[1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate
SMILESCOC(CCS(=O)c1ccccc1)CC(=O)OC(CCS(=O)(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C24H30O7S2/c1-19(25)17-21(14-16-33(28,29)23-11-7-4-8-12-23)31-24(26)18-20(30-2)13-15-32(27)22-9-5-3-6-10-22/h3-12,20-21H,13-18H2,1-2H3
InChIKeyYWXHTIXDCMKFNZ-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.34
Rot. Bonds14

About [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate

[1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate (PubChem CID 58602187) has the molecular formula C24H30O7S2 and a molecular weight of 494.63 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate
PubChem CID58602187
Molecular FormulaC24H30O7S2
Molecular Weight494.63 g/mol
Exact Mass494.14
IUPAC Name[1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate
SMILESCOC(CCS(=O)c1ccccc1)CC(=O)OC(CCS(=O)(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C24H30O7S2/c1-19(25)17-21(14-16-33(28,29)23-11-7-4-8-12-23)31-24(26)18-20(30-2)13-15-32(27)22-9-5-3-6-10-22/h3-12,20-21H,13-18H2,1-2H3
InChIKeyYWXHTIXDCMKFNZ-UHFFFAOYSA-N
XLogP3.34
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate?
The IUPAC name of [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate (CID 58602187) is [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate.
What is the SMILES notation for [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate?
The canonical SMILES for [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate is COC(CCS(=O)c1ccccc1)CC(=O)OC(CCS(=O)(=O)c1ccccc1)CC(C)=O.
What is the InChIKey of [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate?
The InChIKey is YWXHTIXDCMKFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7S2/c1-19(25)17-21(14-16-33(28,29)23-11-7-4-8-12-23)31-24(26)18-20(30-2)13-15-32(27)22-9-5-3-6-10-22/h3-12,20-21H,13-18H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate?
[1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate has a molecular weight of 494.63 g/mol, XLogP of 3.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate is sourced from PubChem (CID 58602187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).