butyl 2-methoxyperoxysulfanylbenzoate

C12H16O5S — CID 22900379

IUPACbutyl 2-methoxyperoxysulfanylbenzoate
SMILESCCCCOC(=O)c1ccccc1SOOOC
InChIInChI=1S/C12H16O5S/c1-3-4-9-15-12(13)10-7-5-6-8-11(10)18-17-16-14-2/h5-8H,3-4,9H2,1-2H3
InChIKeyBKSRWHMKOYOVPO-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.16
Rot. Bonds8

About butyl 2-methoxyperoxysulfanylbenzoate

butyl 2-methoxyperoxysulfanylbenzoate (PubChem CID 22900379) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is butyl 2-methoxyperoxysulfanylbenzoate.

Molecular Properties

Compound Namebutyl 2-methoxyperoxysulfanylbenzoate
PubChem CID22900379
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namebutyl 2-methoxyperoxysulfanylbenzoate
SMILESCCCCOC(=O)c1ccccc1SOOOC
InChIInChI=1S/C12H16O5S/c1-3-4-9-15-12(13)10-7-5-6-8-11(10)18-17-16-14-2/h5-8H,3-4,9H2,1-2H3
InChIKeyBKSRWHMKOYOVPO-UHFFFAOYSA-N
XLogP3.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 2-propanoylsulfanylbenzoate
CID 101020594
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of butyl 2-methoxyperoxysulfanylbenzoate?
The IUPAC name of butyl 2-methoxyperoxysulfanylbenzoate (CID 22900379) is butyl 2-methoxyperoxysulfanylbenzoate.
What is the SMILES notation for butyl 2-methoxyperoxysulfanylbenzoate?
The canonical SMILES for butyl 2-methoxyperoxysulfanylbenzoate is CCCCOC(=O)c1ccccc1SOOOC.
What is the InChIKey of butyl 2-methoxyperoxysulfanylbenzoate?
The InChIKey is BKSRWHMKOYOVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-3-4-9-15-12(13)10-7-5-6-8-11(10)18-17-16-14-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of butyl 2-methoxyperoxysulfanylbenzoate?
butyl 2-methoxyperoxysulfanylbenzoate has a molecular weight of 272.32 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methoxyperoxysulfanylbenzoate is sourced from PubChem (CID 22900379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).