butyl 2-(4-methylphenyl)sulfonyloxyacetate

C13H18O5S — CID 54464358

IUPACbutyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCCCCOC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-3-4-9-17-13(14)10-18-19(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXDUWQNXMGQCFKS-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.04
Rot. Bonds7

About butyl 2-(4-methylphenyl)sulfonyloxyacetate

butyl 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 54464358) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is butyl 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Namebutyl 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID54464358
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namebutyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCCCCOC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-3-4-9-17-13(14)10-18-19(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXDUWQNXMGQCFKS-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.04
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 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of butyl 2-(4-methylphenyl)sulfonyloxyacetate (CID 54464358) is butyl 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for butyl 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for butyl 2-(4-methylphenyl)sulfonyloxyacetate is CCCCOC(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is XDUWQNXMGQCFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-4-9-17-13(14)10-18-19(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of butyl 2-(4-methylphenyl)sulfonyloxyacetate?
butyl 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 286.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 54464358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).