tert-butyl 3-methylsulfonylbenzoate

C12H16O4S — CID 59539564

IUPACtert-butyl 3-methylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(13)9-6-5-7-10(8-9)17(4,14)15/h5-8H,1-4H3
InChIKeyIRAZRISMKZHKIO-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl 3-methylsulfonylbenzoate

tert-butyl 3-methylsulfonylbenzoate (PubChem CID 59539564) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonylbenzoate
PubChem CID59539564
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nametert-butyl 3-methylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(13)9-6-5-7-10(8-9)17(4,14)15/h5-8H,1-4H3
InChIKeyIRAZRISMKZHKIO-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 42209148
methyl 3-methylsulfonylbenzoate
CID 6432252
tert-butyl 3-(2-aminoethylsulfamoyl)benzoate
CID 167725813
tert-butyl azulene-5-carboxylate
CID 67371592
(3-methylsulfonylbenzoyl)azanium
CID 163693398
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
CID 162139404
CID 162139404
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
tert-butyl 3-ethynylbenzoate
CID 71743555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonylbenzoate?
The IUPAC name of tert-butyl 3-methylsulfonylbenzoate (CID 59539564) is tert-butyl 3-methylsulfonylbenzoate.
What is the SMILES notation for tert-butyl 3-methylsulfonylbenzoate?
The canonical SMILES for tert-butyl 3-methylsulfonylbenzoate is CC(C)(C)OC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl 3-methylsulfonylbenzoate?
The InChIKey is IRAZRISMKZHKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,3)16-11(13)9-6-5-7-10(8-9)17(4,14)15/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-methylsulfonylbenzoate?
tert-butyl 3-methylsulfonylbenzoate has a molecular weight of 256.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 59539564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).