octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate

C24H31FO5S — CID 175173412

IUPACoctan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCCCCC(CC)OC(=O)C(COS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H31FO5S/c1-4-6-7-8-21(5-2)30-24(26)23(19-11-13-20(25)14-12-19)17-29-31(27,28)22-15-9-18(3)10-16-22/h9-16,21,23H,4-8,17H2,1-3H3
InChIKeyPZHFVBBJAODUSJ-UHFFFAOYSA-N
MW450.57 g/mol
LogP5.53
Rot. Bonds12

About octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate

octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 175173412) has the molecular formula C24H31FO5S and a molecular weight of 450.57 g/mol. Its IUPAC name is octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID175173412
Molecular FormulaC24H31FO5S
Molecular Weight450.57 g/mol
Exact Mass450.19
IUPAC Nameoctan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCCCCC(CC)OC(=O)C(COS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H31FO5S/c1-4-6-7-8-21(5-2)30-24(26)23(19-11-13-20(25)14-12-19)17-29-31(27,28)22-15-9-18(3)10-16-22/h9-16,21,23H,4-8,17H2,1-3H3
InChIKeyPZHFVBBJAODUSJ-UHFFFAOYSA-N
XLogP5.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.53
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 octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate (CID 175173412) is octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate is CCCCCC(CC)OC(=O)C(COS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is PZHFVBBJAODUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO5S/c1-4-6-7-8-21(5-2)30-24(26)23(19-11-13-20(25)14-12-19)17-29-31(27,28)22-15-9-18(3)10-16-22/h9-16,21,23H,4-8,17H2,1-3H3.
What are the key properties of octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate?
octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 450.57 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 175173412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).