pentan-2-ylsulfonyl prop-2-eneperoxoate

C8H14O5S — CID 174467362

IUPACpentan-2-ylsulfonyl prop-2-eneperoxoate
SMILESC=CC(=O)OOS(=O)(=O)C(C)CCC
InChIInChI=1S/C8H14O5S/c1-4-6-7(3)14(10,11)13-12-8(9)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyOZVLPGXZFDMTJZ-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.17
Rot. Bonds6

About pentan-2-ylsulfonyl prop-2-eneperoxoate

pentan-2-ylsulfonyl prop-2-eneperoxoate (PubChem CID 174467362) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is pentan-2-ylsulfonyl prop-2-eneperoxoate.

Molecular Properties

Compound Namepentan-2-ylsulfonyl prop-2-eneperoxoate
PubChem CID174467362
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namepentan-2-ylsulfonyl prop-2-eneperoxoate
SMILESC=CC(=O)OOS(=O)(=O)C(C)CCC
InChIInChI=1S/C8H14O5S/c1-4-6-7(3)14(10,11)13-12-8(9)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyOZVLPGXZFDMTJZ-UHFFFAOYSA-N
XLogP1.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

pentan-2-ylsulfonyl ethaneperoxoate
CID 154179834
3-ethylheptan-4-yl prop-2-enoate
CID 123986793
ethyl prop-2-eneperoxoate
CID 18352416
2-(1-hydroxyethyl)pentyl prop-2-enoate
CID 152751756
1-fluoropentan-2-yl prop-2-enoate
CID 174661468
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
N,N-di(propan-2-yl)propan-2-amine;propyl prop-2-enoate
CID 146373089
6-methylnonyl prop-2-enoate
CID 21298968
trimethyl(1-prop-2-enoyloxybutyl)azanium iodide
CID 87225159
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368

Frequently Asked Questions

What is the IUPAC name of pentan-2-ylsulfonyl prop-2-eneperoxoate?
The IUPAC name of pentan-2-ylsulfonyl prop-2-eneperoxoate (CID 174467362) is pentan-2-ylsulfonyl prop-2-eneperoxoate.
What is the SMILES notation for pentan-2-ylsulfonyl prop-2-eneperoxoate?
The canonical SMILES for pentan-2-ylsulfonyl prop-2-eneperoxoate is C=CC(=O)OOS(=O)(=O)C(C)CCC.
What is the InChIKey of pentan-2-ylsulfonyl prop-2-eneperoxoate?
The InChIKey is OZVLPGXZFDMTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-4-6-7(3)14(10,11)13-12-8(9)5-2/h5,7H,2,4,6H2,1,3H3.
What are the key properties of pentan-2-ylsulfonyl prop-2-eneperoxoate?
pentan-2-ylsulfonyl prop-2-eneperoxoate has a molecular weight of 222.26 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-ylsulfonyl prop-2-eneperoxoate is sourced from PubChem (CID 174467362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).