benzylsulfonyl pentaneperoxoate

C12H16O5S — CID 87962044

IUPACbenzylsulfonyl pentaneperoxoate
SMILESCCCCC(=O)OOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16O5S/c1-2-3-9-12(13)16-17-18(14,15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyHIGQCIRIWJQRFE-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.18
Rot. Bonds7

About benzylsulfonyl pentaneperoxoate

benzylsulfonyl pentaneperoxoate (PubChem CID 87962044) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is benzylsulfonyl pentaneperoxoate.

Molecular Properties

Compound Namebenzylsulfonyl pentaneperoxoate
PubChem CID87962044
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namebenzylsulfonyl pentaneperoxoate
SMILESCCCCC(=O)OOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16O5S/c1-2-3-9-12(13)16-17-18(14,15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyHIGQCIRIWJQRFE-UHFFFAOYSA-N
XLogP2.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 172802375
CID 172802375
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl heptadecanoate
CID 522569
benzylsulfonyl acetate
CID 18539477
benzylsulfonyl 3-hydroxypropanoate
CID 171561770
2-methylhexan-2-yl phenylmethanesulfonate
CID 139969051
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
octadecan-8-yl phenylmethanesulfonate
CID 141185231
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
CID 158774435

Frequently Asked Questions

What is the IUPAC name of benzylsulfonyl pentaneperoxoate?
The IUPAC name of benzylsulfonyl pentaneperoxoate (CID 87962044) is benzylsulfonyl pentaneperoxoate.
What is the SMILES notation for benzylsulfonyl pentaneperoxoate?
The canonical SMILES for benzylsulfonyl pentaneperoxoate is CCCCC(=O)OOS(=O)(=O)Cc1ccccc1.
What is the InChIKey of benzylsulfonyl pentaneperoxoate?
The InChIKey is HIGQCIRIWJQRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-2-3-9-12(13)16-17-18(14,15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of benzylsulfonyl pentaneperoxoate?
benzylsulfonyl pentaneperoxoate has a molecular weight of 272.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfonyl pentaneperoxoate is sourced from PubChem (CID 87962044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).