pentan-2-ylsulfonyl ethaneperoxoate

C7H14O5S — CID 154179834

IUPACpentan-2-ylsulfonyl ethaneperoxoate
SMILESCCCC(C)S(=O)(=O)OOC(C)=O
InChIInChI=1S/C7H14O5S/c1-4-5-6(2)13(9,10)12-11-7(3)8/h6H,4-5H2,1-3H3
InChIKeySVTQOJWEXQAZKJ-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.00
Rot. Bonds5

About pentan-2-ylsulfonyl ethaneperoxoate

pentan-2-ylsulfonyl ethaneperoxoate (PubChem CID 154179834) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is pentan-2-ylsulfonyl ethaneperoxoate.

Molecular Properties

Compound Namepentan-2-ylsulfonyl ethaneperoxoate
PubChem CID154179834
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Namepentan-2-ylsulfonyl ethaneperoxoate
SMILESCCCC(C)S(=O)(=O)OOC(C)=O
InChIInChI=1S/C7H14O5S/c1-4-5-6(2)13(9,10)12-11-7(3)8/h6H,4-5H2,1-3H3
InChIKeySVTQOJWEXQAZKJ-UHFFFAOYSA-N
XLogP1.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.00
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

pentan-2-ylsulfonyl prop-2-eneperoxoate
CID 174467362
methyl 2-acetylperoxysulfonyldodecanoate
CID 21429766
azane;propyl pentane-2-sulfonate
CID 174806625
1-methylsulfonyloxybutyl acetate
CID 141334009
ethoxysulfonyl ethaneperoxoate
CID 168748485
azane;pentan-2-yl acetate
CID 174372937
pentan-2-yl hydrogen sulfate
CID 23335662
1-aminobutyl acetate
CID 22643639
ethyl acetate;tris(2-methylpentane)
CID 173095703
(313C)heptan-4-yl acetate
CID 117065532
dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane
CID 123278926
pentan-2-yl methanesulfonate
CID 12859934

Frequently Asked Questions

What is the IUPAC name of pentan-2-ylsulfonyl ethaneperoxoate?
The IUPAC name of pentan-2-ylsulfonyl ethaneperoxoate (CID 154179834) is pentan-2-ylsulfonyl ethaneperoxoate.
What is the SMILES notation for pentan-2-ylsulfonyl ethaneperoxoate?
The canonical SMILES for pentan-2-ylsulfonyl ethaneperoxoate is CCCC(C)S(=O)(=O)OOC(C)=O.
What is the InChIKey of pentan-2-ylsulfonyl ethaneperoxoate?
The InChIKey is SVTQOJWEXQAZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-4-5-6(2)13(9,10)12-11-7(3)8/h6H,4-5H2,1-3H3.
What are the key properties of pentan-2-ylsulfonyl ethaneperoxoate?
pentan-2-ylsulfonyl ethaneperoxoate has a molecular weight of 210.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-ylsulfonyl ethaneperoxoate is sourced from PubChem (CID 154179834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).