butyl 3-methylsulfonylbenzenecarboperoxoate

C12H16O5S — CID 174501040

IUPACbutyl 3-methylsulfonylbenzenecarboperoxoate
SMILESCCCCOOC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O5S/c1-3-4-8-16-17-12(13)10-6-5-7-11(9-10)18(2,14)15/h5-7,9H,3-4,8H2,1-2H3
InChIKeyMXJYIIZLVSRAFM-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.98
Rot. Bonds6

About butyl 3-methylsulfonylbenzenecarboperoxoate

butyl 3-methylsulfonylbenzenecarboperoxoate (PubChem CID 174501040) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is butyl 3-methylsulfonylbenzenecarboperoxoate.

Molecular Properties

Compound Namebutyl 3-methylsulfonylbenzenecarboperoxoate
PubChem CID174501040
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namebutyl 3-methylsulfonylbenzenecarboperoxoate
SMILESCCCCOOC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O5S/c1-3-4-8-16-17-12(13)10-6-5-7-11(9-10)18(2,14)15/h5-7,9H,3-4,8H2,1-2H3
InChIKeyMXJYIIZLVSRAFM-UHFFFAOYSA-N
XLogP1.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.98
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

methyl 3-methylsulfonylbenzoate
CID 6432252
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
4-(3-methylsulfonylbenzoyl)oxybutanoic acid
CID 126727208
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
cerium;pentyl benzenecarboperoxoate
CID 159802548
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
(4-ethoxyphenyl)-(3-methylsulfonylphenyl)methanone
CID 43338379
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277

Frequently Asked Questions

What is the IUPAC name of butyl 3-methylsulfonylbenzenecarboperoxoate?
The IUPAC name of butyl 3-methylsulfonylbenzenecarboperoxoate (CID 174501040) is butyl 3-methylsulfonylbenzenecarboperoxoate.
What is the SMILES notation for butyl 3-methylsulfonylbenzenecarboperoxoate?
The canonical SMILES for butyl 3-methylsulfonylbenzenecarboperoxoate is CCCCOOC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of butyl 3-methylsulfonylbenzenecarboperoxoate?
The InChIKey is MXJYIIZLVSRAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-3-4-8-16-17-12(13)10-6-5-7-11(9-10)18(2,14)15/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of butyl 3-methylsulfonylbenzenecarboperoxoate?
butyl 3-methylsulfonylbenzenecarboperoxoate has a molecular weight of 272.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylsulfonylbenzenecarboperoxoate is sourced from PubChem (CID 174501040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).