3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane

C22H33F3O6S — CID 67894336

IUPAC3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane
SMILESC1CCC(OC2CCCCO2)OC1.CC(C)(O)C(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O3S.C10H18O3/c1-11(2,16)10(12(13,14)15)8-19(17,18)9-6-4-3-5-7-9;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h3-7,10,16H,8H2,1-2H3;9-10H,1-8H2
InChIKeyXCMBHTJDQGGMIS-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.47
Rot. Bonds6

About 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane

3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane (PubChem CID 67894336) has the molecular formula C22H33F3O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane
PubChem CID67894336
Molecular FormulaC22H33F3O6S
Molecular Weight482.56 g/mol
Exact Mass482.19
IUPAC Name3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane
SMILESC1CCC(OC2CCCCO2)OC1.CC(C)(O)C(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O3S.C10H18O3/c1-11(2,16)10(12(13,14)15)8-19(17,18)9-6-4-3-5-7-9;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h3-7,10,16H,8H2,1-2H3;9-10H,1-8H2
InChIKeyXCMBHTJDQGGMIS-UHFFFAOYSA-N
XLogP4.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane?
The IUPAC name of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane (CID 67894336) is 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane?
The canonical SMILES for 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane is C1CCC(OC2CCCCO2)OC1.CC(C)(O)C(CS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane?
The InChIKey is XCMBHTJDQGGMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S.C10H18O3/c1-11(2,16)10(12(13,14)15)8-19(17,18)9-6-4-3-5-7-9;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h3-7,10,16H,8H2,1-2H3;9-10H,1-8H2.
What are the key properties of 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane?
3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane has a molecular weight of 482.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-ol;2-(oxan-2-yloxy)oxane is sourced from PubChem (CID 67894336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).