benzenesulfonyl propaneperoxoate

C9H10O5S — CID 174565875

IUPACbenzenesulfonyl propaneperoxoate
SMILESCCC(=O)OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O5S/c1-2-9(10)13-14-15(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyMAHGYEMQTMAEAL-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.26
Rot. Bonds4

About benzenesulfonyl propaneperoxoate

benzenesulfonyl propaneperoxoate (PubChem CID 174565875) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is benzenesulfonyl propaneperoxoate.

Molecular Properties

Compound Namebenzenesulfonyl propaneperoxoate
PubChem CID174565875
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Namebenzenesulfonyl propaneperoxoate
SMILESCCC(=O)OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O5S/c1-2-9(10)13-14-15(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyMAHGYEMQTMAEAL-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.26
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
benzenesulfonyl 6,6-dimethylheptaneperoxoate
CID 163626087
benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate
CID 174704437
benzenesulfonic acid;propanoic acid
CID 6713682
CID 172832432
CID 172832432
CID 87966251
CID 87966251
benzenesulfonyl docosanoate
CID 140514307
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
(4-oxohexan-2-ylideneamino) benzenesulfonate
CID 173378651
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl propaneperoxoate?
The IUPAC name of benzenesulfonyl propaneperoxoate (CID 174565875) is benzenesulfonyl propaneperoxoate.
What is the SMILES notation for benzenesulfonyl propaneperoxoate?
The canonical SMILES for benzenesulfonyl propaneperoxoate is CCC(=O)OOS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl propaneperoxoate?
The InChIKey is MAHGYEMQTMAEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-2-9(10)13-14-15(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of benzenesulfonyl propaneperoxoate?
benzenesulfonyl propaneperoxoate has a molecular weight of 230.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl propaneperoxoate is sourced from PubChem (CID 174565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).