benzenesulfonyl 6,6-dimethylheptaneperoxoate

C15H22O5S — CID 163626087

IUPACbenzenesulfonyl 6,6-dimethylheptaneperoxoate
SMILESCC(C)(C)CCCCC(=O)OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O5S/c1-15(2,3)12-8-7-11-14(16)19-20-21(17,18)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyHSCVXOURVJUELW-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.46
Rot. Bonds7

About benzenesulfonyl 6,6-dimethylheptaneperoxoate

benzenesulfonyl 6,6-dimethylheptaneperoxoate (PubChem CID 163626087) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is benzenesulfonyl 6,6-dimethylheptaneperoxoate.

Molecular Properties

Compound Namebenzenesulfonyl 6,6-dimethylheptaneperoxoate
PubChem CID163626087
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Namebenzenesulfonyl 6,6-dimethylheptaneperoxoate
SMILESCC(C)(C)CCCCC(=O)OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O5S/c1-15(2,3)12-8-7-11-14(16)19-20-21(17,18)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyHSCVXOURVJUELW-UHFFFAOYSA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
benzenesulfonyl propaneperoxoate
CID 174565875
phenyl 6,6-dimethylheptanoate
CID 67351142
benzenesulfonyl docosanoate
CID 140514307
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate
CID 174704437
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 6,6-dimethylheptaneperoxoate?
The IUPAC name of benzenesulfonyl 6,6-dimethylheptaneperoxoate (CID 163626087) is benzenesulfonyl 6,6-dimethylheptaneperoxoate.
What is the SMILES notation for benzenesulfonyl 6,6-dimethylheptaneperoxoate?
The canonical SMILES for benzenesulfonyl 6,6-dimethylheptaneperoxoate is CC(C)(C)CCCCC(=O)OOS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl 6,6-dimethylheptaneperoxoate?
The InChIKey is HSCVXOURVJUELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-15(2,3)12-8-7-11-14(16)19-20-21(17,18)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3.
What are the key properties of benzenesulfonyl 6,6-dimethylheptaneperoxoate?
benzenesulfonyl 6,6-dimethylheptaneperoxoate has a molecular weight of 314.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 6,6-dimethylheptaneperoxoate is sourced from PubChem (CID 163626087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).