tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate

C15H22O5S — CID 23158729

IUPACtert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CCCOS(C)(=O)=O)c1
InChIInChI=1S/C15H22O5S/c1-15(2,3)20-14(16)13-9-5-7-12(11-13)8-6-10-19-21(4,17)18/h5,7,9,11H,6,8,10H2,1-4H3
InChIKeyYDZQSZHPAAUQKW-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.55
Rot. Bonds6

About tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate

tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate (PubChem CID 23158729) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
PubChem CID23158729
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Nametert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CCCOS(C)(=O)=O)c1
InChIInChI=1S/C15H22O5S/c1-15(2,3)20-14(16)13-9-5-7-12(11-13)8-6-10-19-21(4,17)18/h5,7,9,11H,6,8,10H2,1-4H3
InChIKeyYDZQSZHPAAUQKW-UHFFFAOYSA-N
XLogP2.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.55
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

tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate
CID 131725059
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid
CID 67511805
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione
CID 168915325
ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
CID 58857421
tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate
CID 10434164
tert-butyl azulene-5-carboxylate
CID 67371592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate?
The IUPAC name of tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate (CID 23158729) is tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate.
What is the SMILES notation for tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate?
The canonical SMILES for tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate is CC(C)(C)OC(=O)c1cccc(CCCOS(C)(=O)=O)c1.
What is the InChIKey of tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate?
The InChIKey is YDZQSZHPAAUQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-15(2,3)20-14(16)13-9-5-7-12(11-13)8-6-10-19-21(4,17)18/h5,7,9,11H,6,8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate?
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate has a molecular weight of 314.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate is sourced from PubChem (CID 23158729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).