2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane

C19H32O3S — CID 91140986

IUPAC2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane
SMILESCC.CCC1OC(S(=O)(=O)Cc2ccccc2)C(C)C(C)C1C
InChIInChI=1S/C17H26O3S.C2H6/c1-5-16-13(3)12(2)14(4)17(20-16)21(18,19)11-15-9-7-6-8-10-15;1-2/h6-10,12-14,16-17H,5,11H2,1-4H3;1-2H3
InChIKeyXGAUOZAOKZOQOD-UHFFFAOYSA-N
MW340.53 g/mol
LogP4.67
Rot. Bonds4

About 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane

2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane (PubChem CID 91140986) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane.

Molecular Properties

Compound Name2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane
PubChem CID91140986
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane
SMILESCC.CCC1OC(S(=O)(=O)Cc2ccccc2)C(C)C(C)C1C
InChIInChI=1S/C17H26O3S.C2H6/c1-5-16-13(3)12(2)14(4)17(20-16)21(18,19)11-15-9-7-6-8-10-15;1-2/h6-10,12-14,16-17H,5,11H2,1-4H3;1-2H3
InChIKeyXGAUOZAOKZOQOD-UHFFFAOYSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane?
The IUPAC name of 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane (CID 91140986) is 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane.
What is the SMILES notation for 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane?
The canonical SMILES for 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane is CC.CCC1OC(S(=O)(=O)Cc2ccccc2)C(C)C(C)C1C.
What is the InChIKey of 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane?
The InChIKey is XGAUOZAOKZOQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S.C2H6/c1-5-16-13(3)12(2)14(4)17(20-16)21(18,19)11-15-9-7-6-8-10-15;1-2/h6-10,12-14,16-17H,5,11H2,1-4H3;1-2H3.
What are the key properties of 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane?
2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane has a molecular weight of 340.53 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-6-ethyl-3,4,5-trimethyloxane;ethane is sourced from PubChem (CID 91140986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).