4-nonylperoxybenzenesulfonic acid

C15H24O5S — CID 57238402

IUPAC4-nonylperoxybenzenesulfonic acid
SMILESCCCCCCCCCOOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H24O5S/c1-2-3-4-5-6-7-8-13-19-20-14-9-11-15(12-10-14)21(16,17)18/h9-12H,2-8,13H2,1H3,(H,16,17,18)
InChIKeyFVANPJUHWPNYIN-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.99
Rot. Bonds11

About 4-nonylperoxybenzenesulfonic acid

4-nonylperoxybenzenesulfonic acid (PubChem CID 57238402) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-nonylperoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-nonylperoxybenzenesulfonic acid
PubChem CID57238402
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name4-nonylperoxybenzenesulfonic acid
SMILESCCCCCCCCCOOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H24O5S/c1-2-3-4-5-6-7-8-13-19-20-14-9-11-15(12-10-14)21(16,17)18/h9-12H,2-8,13H2,1H3,(H,16,17,18)
InChIKeyFVANPJUHWPNYIN-UHFFFAOYSA-N
XLogP3.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide
CID 87974894
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
benzenesulfonic acid;nonane
CID 158294552
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527

Frequently Asked Questions

What is the IUPAC name of 4-nonylperoxybenzenesulfonic acid?
The IUPAC name of 4-nonylperoxybenzenesulfonic acid (CID 57238402) is 4-nonylperoxybenzenesulfonic acid.
What is the SMILES notation for 4-nonylperoxybenzenesulfonic acid?
The canonical SMILES for 4-nonylperoxybenzenesulfonic acid is CCCCCCCCCOOc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-nonylperoxybenzenesulfonic acid?
The InChIKey is FVANPJUHWPNYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S/c1-2-3-4-5-6-7-8-13-19-20-14-9-11-15(12-10-14)21(16,17)18/h9-12H,2-8,13H2,1H3,(H,16,17,18).
What are the key properties of 4-nonylperoxybenzenesulfonic acid?
4-nonylperoxybenzenesulfonic acid has a molecular weight of 316.42 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonylperoxybenzenesulfonic acid is sourced from PubChem (CID 57238402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).