4-(4-methylphenyl)sulfonyloxybutyl propanoate

C14H20O5S — CID 88500429

IUPAC4-(4-methylphenyl)sulfonyloxybutyl propanoate
SMILESCCC(=O)OCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-3-14(15)18-10-4-5-11-19-20(16,17)13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3
InChIKeyGOAYEOAULMMIJQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.43
Rot. Bonds8

About 4-(4-methylphenyl)sulfonyloxybutyl propanoate

4-(4-methylphenyl)sulfonyloxybutyl propanoate (PubChem CID 88500429) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyloxybutyl propanoate.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyloxybutyl propanoate
PubChem CID88500429
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name4-(4-methylphenyl)sulfonyloxybutyl propanoate
SMILESCCC(=O)OCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-3-14(15)18-10-4-5-11-19-20(16,17)13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3
InChIKeyGOAYEOAULMMIJQ-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.43
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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Related Compounds

4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
CID 59014857
CID 59014857
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyloxybutyl propanoate?
The IUPAC name of 4-(4-methylphenyl)sulfonyloxybutyl propanoate (CID 88500429) is 4-(4-methylphenyl)sulfonyloxybutyl propanoate.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyloxybutyl propanoate?
The canonical SMILES for 4-(4-methylphenyl)sulfonyloxybutyl propanoate is CCC(=O)OCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyloxybutyl propanoate?
The InChIKey is GOAYEOAULMMIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-3-14(15)18-10-4-5-11-19-20(16,17)13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfonyloxybutyl propanoate?
4-(4-methylphenyl)sulfonyloxybutyl propanoate has a molecular weight of 300.38 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyloxybutyl propanoate is sourced from PubChem (CID 88500429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).