tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate

C25H32O8S — CID 131725059

IUPACtert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate
SMILESCC(Oc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)COc1ccc(CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C25H32O8S/c1-18(32-22-14-10-20(11-15-22)24(27)33-25(2,3)4)23(26)17-30-21-12-8-19(9-13-21)7-6-16-31-34(5,28)29/h8-15,18H,6-7,16-17H2,1-5H3
InChIKeyAXDVLYJEKMUWQO-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.97
Rot. Bonds12

About tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate

tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate (PubChem CID 131725059) has the molecular formula C25H32O8S and a molecular weight of 492.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate
PubChem CID131725059
Molecular FormulaC25H32O8S
Molecular Weight492.59 g/mol
Exact Mass492.18
IUPAC Nametert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate
SMILESCC(Oc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)COc1ccc(CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C25H32O8S/c1-18(32-22-14-10-20(11-15-22)24(27)33-25(2,3)4)23(26)17-30-21-12-8-19(9-13-21)7-6-16-31-34(5,28)29/h8-15,18H,6-7,16-17H2,1-5H3
InChIKeyAXDVLYJEKMUWQO-UHFFFAOYSA-N
XLogP3.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate (CID 131725059) is tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate is CC(Oc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)COc1ccc(CCCOS(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate?
The InChIKey is AXDVLYJEKMUWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8S/c1-18(32-22-14-10-20(11-15-22)24(27)33-25(2,3)4)23(26)17-30-21-12-8-19(9-13-21)7-6-16-31-34(5,28)29/h8-15,18H,6-7,16-17H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate?
tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate has a molecular weight of 492.59 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate is sourced from PubChem (CID 131725059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).