2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid

C18H18O7S — CID 57043452

IUPAC2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid
SMILESO=C(CCOOc1ccccc1C(=O)O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O7S/c19-14(11-13-26(22,23)15-6-2-1-3-7-15)10-12-24-25-17-9-5-4-8-16(17)18(20)21/h1-9H,10-13H2,(H,20,21)
InChIKeyKNCVDXHEHYQOCC-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.52
Rot. Bonds10

About 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid

2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid (PubChem CID 57043452) has the molecular formula C18H18O7S and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid
PubChem CID57043452
Molecular FormulaC18H18O7S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid
SMILESO=C(CCOOc1ccccc1C(=O)O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O7S/c19-14(11-13-26(22,23)15-6-2-1-3-7-15)10-12-24-25-17-9-5-4-8-16(17)18(20)21/h1-9H,10-13H2,(H,20,21)
InChIKeyKNCVDXHEHYQOCC-UHFFFAOYSA-N
XLogP2.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid
CID 57136450
benzenesulfonic acid;phthalic acid
CID 175224750
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
CID 174672020
2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid
CID 22365609
2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid
CID 43310232
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
2-fluorosulfonyloxybenzoic acid
CID 130224552
2-(3-carboxypropoxy)benzoic acid
CID 14661645
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid?
The IUPAC name of 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid (CID 57043452) is 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid?
The canonical SMILES for 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid is O=C(CCOOc1ccccc1C(=O)O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid?
The InChIKey is KNCVDXHEHYQOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7S/c19-14(11-13-26(22,23)15-6-2-1-3-7-15)10-12-24-25-17-9-5-4-8-16(17)18(20)21/h1-9H,10-13H2,(H,20,21).
What are the key properties of 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid?
2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid has a molecular weight of 378.40 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid is sourced from PubChem (CID 57043452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).