butan-2-yl 2-methylsulfonylethyl carbonate

C8H16O5S — CID 22979555

IUPACbutan-2-yl 2-methylsulfonylethyl carbonate
SMILESCCC(C)OC(=O)OCCS(C)(=O)=O
InChIInChI=1S/C8H16O5S/c1-4-7(2)13-8(9)12-5-6-14(3,10)11/h7H,4-6H2,1-3H3
InChIKeyDUOIGPOHEBEKII-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.98
Rot. Bonds5

About butan-2-yl 2-methylsulfonylethyl carbonate

butan-2-yl 2-methylsulfonylethyl carbonate (PubChem CID 22979555) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is butan-2-yl 2-methylsulfonylethyl carbonate.

Molecular Properties

Compound Namebutan-2-yl 2-methylsulfonylethyl carbonate
PubChem CID22979555
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Namebutan-2-yl 2-methylsulfonylethyl carbonate
SMILESCCC(C)OC(=O)OCCS(C)(=O)=O
InChIInChI=1S/C8H16O5S/c1-4-7(2)13-8(9)12-5-6-14(3,10)11/h7H,4-6H2,1-3H3
InChIKeyDUOIGPOHEBEKII-UHFFFAOYSA-N
XLogP0.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methylsulfonylethyl carbonate?
The IUPAC name of butan-2-yl 2-methylsulfonylethyl carbonate (CID 22979555) is butan-2-yl 2-methylsulfonylethyl carbonate.
What is the SMILES notation for butan-2-yl 2-methylsulfonylethyl carbonate?
The canonical SMILES for butan-2-yl 2-methylsulfonylethyl carbonate is CCC(C)OC(=O)OCCS(C)(=O)=O.
What is the InChIKey of butan-2-yl 2-methylsulfonylethyl carbonate?
The InChIKey is DUOIGPOHEBEKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-4-7(2)13-8(9)12-5-6-14(3,10)11/h7H,4-6H2,1-3H3.
What are the key properties of butan-2-yl 2-methylsulfonylethyl carbonate?
butan-2-yl 2-methylsulfonylethyl carbonate has a molecular weight of 224.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methylsulfonylethyl carbonate is sourced from PubChem (CID 22979555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).