2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane

C16H24O4S — CID 11045209

IUPAC2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane
SMILESCC(C)(CCS(=O)(=O)c1ccccc1)OC1CCCCO1
InChIInChI=1S/C16H24O4S/c1-16(2,20-15-10-6-7-12-19-15)11-13-21(17,18)14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3
InChIKeySGPVFZCKXBJHEV-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.17
Rot. Bonds6

About 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane

2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane (PubChem CID 11045209) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane
PubChem CID11045209
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane
SMILESCC(C)(CCS(=O)(=O)c1ccccc1)OC1CCCCO1
InChIInChI=1S/C16H24O4S/c1-16(2,20-15-10-6-7-12-19-15)11-13-21(17,18)14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3
InChIKeySGPVFZCKXBJHEV-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.17
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-methylbutan-2-yl]oxyoxane?
The IUPAC name of 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane (CID 11045209) is 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane?
The canonical SMILES for 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane is CC(C)(CCS(=O)(=O)c1ccccc1)OC1CCCCO1.
What is the InChIKey of 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane?
The InChIKey is SGPVFZCKXBJHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-16(2,20-15-10-6-7-12-19-15)11-13-21(17,18)14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3.
What are the key properties of 2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane?
2-[4-(benzenesulfonyl)-2-methylbutan-2-yl]oxyoxane has a molecular weight of 312.43 g/mol, XLogP of 3.17, 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-methylbutan-2-yl]oxyoxane is sourced from PubChem (CID 11045209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).