3-tert-butyl-5-propan-2-ylsulfonyloxane

C12H24O3S — CID 167616053

IUPAC3-tert-butyl-5-propan-2-ylsulfonyloxane
SMILESCC(C)S(=O)(=O)C1COCC(C(C)(C)C)C1
InChIInChI=1S/C12H24O3S/c1-9(2)16(13,14)11-6-10(7-15-8-11)12(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyAJOFGRIICCYYIW-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.26
Rot. Bonds2

About 3-tert-butyl-5-propan-2-ylsulfonyloxane

3-tert-butyl-5-propan-2-ylsulfonyloxane (PubChem CID 167616053) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-tert-butyl-5-propan-2-ylsulfonyloxane.

Molecular Properties

Compound Name3-tert-butyl-5-propan-2-ylsulfonyloxane
PubChem CID167616053
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-tert-butyl-5-propan-2-ylsulfonyloxane
SMILESCC(C)S(=O)(=O)C1COCC(C(C)(C)C)C1
InChIInChI=1S/C12H24O3S/c1-9(2)16(13,14)11-6-10(7-15-8-11)12(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyAJOFGRIICCYYIW-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-2-(oxan-3-yl)propane-1-sulfonyl fluoride
CID 115034580
5-Tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide
CID 19990650
4-(Tert-butylsulfonylmethyl)oxane
CID 57881315
(2R)-2-(2,3-dimethylbutan-2-ylsulfonylmethyl)oxane
CID 58042605
4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
CID 58042674
4-(2,3,3-Trimethylbutan-2-ylsulfonyl)oxane
CID 58201682
4-[2-(2,3-Dimethylbutan-2-ylsulfonyl)ethyl]oxane
CID 58201699
(2R)-2-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
CID 58561976
4-Methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
CID 58561980
4-Methyl-4-(2-methylpropylsulfonyl)oxane
CID 58814935
4-(2,3,3-Trimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253222
4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253235

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-propan-2-ylsulfonyloxane?
The IUPAC name of 3-tert-butyl-5-propan-2-ylsulfonyloxane (CID 167616053) is 3-tert-butyl-5-propan-2-ylsulfonyloxane.
What is the SMILES notation for 3-tert-butyl-5-propan-2-ylsulfonyloxane?
The canonical SMILES for 3-tert-butyl-5-propan-2-ylsulfonyloxane is CC(C)S(=O)(=O)C1COCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-5-propan-2-ylsulfonyloxane?
The InChIKey is AJOFGRIICCYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-9(2)16(13,14)11-6-10(7-15-8-11)12(3,4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of 3-tert-butyl-5-propan-2-ylsulfonyloxane?
3-tert-butyl-5-propan-2-ylsulfonyloxane has a molecular weight of 248.39 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-propan-2-ylsulfonyloxane is sourced from PubChem (CID 167616053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).