methyl 2-tert-butylsulfonylbenzoate

C12H16O4S — CID 804109

IUPACmethyl 2-tert-butylsulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H16O4S/c1-12(2,3)17(14,15)10-8-6-5-7-9(10)11(13)16-4/h5-8H,1-4H3
InChIKeyPJWZVAPPKMPZAW-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.05
Rot. Bonds2

About methyl 2-tert-butylsulfonylbenzoate

methyl 2-tert-butylsulfonylbenzoate (PubChem CID 804109) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-tert-butylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-tert-butylsulfonylbenzoate
PubChem CID804109
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-tert-butylsulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H16O4S/c1-12(2,3)17(14,15)10-8-6-5-7-9(10)11(13)16-4/h5-8H,1-4H3
InChIKeyPJWZVAPPKMPZAW-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butylsulfonylbenzoate?
The IUPAC name of methyl 2-tert-butylsulfonylbenzoate (CID 804109) is methyl 2-tert-butylsulfonylbenzoate.
What is the SMILES notation for methyl 2-tert-butylsulfonylbenzoate?
The canonical SMILES for methyl 2-tert-butylsulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butylsulfonylbenzoate?
The InChIKey is PJWZVAPPKMPZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,3)17(14,15)10-8-6-5-7-9(10)11(13)16-4/h5-8H,1-4H3.
What are the key properties of methyl 2-tert-butylsulfonylbenzoate?
methyl 2-tert-butylsulfonylbenzoate 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 methyl 2-tert-butylsulfonylbenzoate is sourced from PubChem (CID 804109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).