heptylsulfonyl propaneperoxoate

C10H20O5S — CID 23358708

IUPACheptylsulfonyl propaneperoxoate
SMILESCCCCCCCS(=O)(=O)OOC(=O)CC
InChIInChI=1S/C10H20O5S/c1-3-5-6-7-8-9-16(12,13)15-14-10(11)4-2/h3-9H2,1-2H3
InChIKeyKMZPMJSKMWVLOY-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.17
Rot. Bonds9

About heptylsulfonyl propaneperoxoate

heptylsulfonyl propaneperoxoate (PubChem CID 23358708) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is heptylsulfonyl propaneperoxoate.

Molecular Properties

Compound Nameheptylsulfonyl propaneperoxoate
PubChem CID23358708
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Nameheptylsulfonyl propaneperoxoate
SMILESCCCCCCCS(=O)(=O)OOC(=O)CC
InChIInChI=1S/C10H20O5S/c1-3-5-6-7-8-9-16(12,13)15-14-10(11)4-2/h3-9H2,1-2H3
InChIKeyKMZPMJSKMWVLOY-UHFFFAOYSA-N
XLogP2.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.17
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

bis(tetradecylsulfonyl) butanedioate
CID 57157318
propanoyl dodecaneperoxoate
CID 88596729
hydroxymethyl heptane-1-sulfonate
CID 174685391
hexyl propaneperoxoate
CID 21270826
sodium;dodecylsulfonyl acetate;hydride
CID 173360678
ethyl dodecane-1-sulfonate
CID 91372072
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
lithium octane-1-sulfonoperoxoate
CID 158949826
2-decylsulfonylperoxybutanedioic acid
CID 18956649
dihydroxymethyl heptane-1-sulfonate
CID 175282358

Frequently Asked Questions

What is the IUPAC name of heptylsulfonyl propaneperoxoate?
The IUPAC name of heptylsulfonyl propaneperoxoate (CID 23358708) is heptylsulfonyl propaneperoxoate.
What is the SMILES notation for heptylsulfonyl propaneperoxoate?
The canonical SMILES for heptylsulfonyl propaneperoxoate is CCCCCCCS(=O)(=O)OOC(=O)CC.
What is the InChIKey of heptylsulfonyl propaneperoxoate?
The InChIKey is KMZPMJSKMWVLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-3-5-6-7-8-9-16(12,13)15-14-10(11)4-2/h3-9H2,1-2H3.
What are the key properties of heptylsulfonyl propaneperoxoate?
heptylsulfonyl propaneperoxoate has a molecular weight of 252.33 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptylsulfonyl propaneperoxoate is sourced from PubChem (CID 23358708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).