butyl 4-(4-methylphenyl)sulfonyloxybenzoate

C18H20O5S — CID 4602458

IUPACbutyl 4-(4-methylphenyl)sulfonyloxybenzoate
SMILESCCCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O5S/c1-3-4-13-22-18(19)15-7-9-16(10-8-15)23-24(20,21)17-11-5-14(2)6-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyPCJKADXOIZINFO-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.72
Rot. Bonds7

About butyl 4-(4-methylphenyl)sulfonyloxybenzoate

butyl 4-(4-methylphenyl)sulfonyloxybenzoate (PubChem CID 4602458) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is butyl 4-(4-methylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namebutyl 4-(4-methylphenyl)sulfonyloxybenzoate
PubChem CID4602458
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Namebutyl 4-(4-methylphenyl)sulfonyloxybenzoate
SMILESCCCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O5S/c1-3-4-13-22-18(19)15-7-9-16(10-8-15)23-24(20,21)17-11-5-14(2)6-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyPCJKADXOIZINFO-UHFFFAOYSA-N
XLogP3.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-methylphenyl)sulfonyloxybenzoate?
The IUPAC name of butyl 4-(4-methylphenyl)sulfonyloxybenzoate (CID 4602458) is butyl 4-(4-methylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for butyl 4-(4-methylphenyl)sulfonyloxybenzoate?
The canonical SMILES for butyl 4-(4-methylphenyl)sulfonyloxybenzoate is CCCCOC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of butyl 4-(4-methylphenyl)sulfonyloxybenzoate?
The InChIKey is PCJKADXOIZINFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-3-4-13-22-18(19)15-7-9-16(10-8-15)23-24(20,21)17-11-5-14(2)6-12-17/h5-12H,3-4,13H2,1-2H3.
What are the key properties of butyl 4-(4-methylphenyl)sulfonyloxybenzoate?
butyl 4-(4-methylphenyl)sulfonyloxybenzoate has a molecular weight of 348.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-methylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 4602458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).