2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane

C17H26O4S — CID 14443721

IUPAC2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane
SMILESCC(CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C17H26O4S/c1-14(13-22(18,19)15-9-5-4-6-10-15)17(2,3)21-16-11-7-8-12-20-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3
InChIKeyBXLVDRBXXXGMES-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane

2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane (PubChem CID 14443721) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane
PubChem CID14443721
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane
SMILESCC(CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1
InChIInChI=1S/C17H26O4S/c1-14(13-22(18,19)15-9-5-4-6-10-15)17(2,3)21-16-11-7-8-12-20-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3
InChIKeyBXLVDRBXXXGMES-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
The IUPAC name of 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane (CID 14443721) is 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
The canonical SMILES for 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane is CC(CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1.
What is the InChIKey of 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
The InChIKey is BXLVDRBXXXGMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-14(13-22(18,19)15-9-5-4-6-10-15)17(2,3)21-16-11-7-8-12-20-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3.
What are the key properties of 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane?
2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane has a molecular weight of 326.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane is sourced from PubChem (CID 14443721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).