2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane

C19H26O4S — CID 85189081

IUPAC2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane
SMILESCCC#CC(CC(C)OC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O4S/c1-3-4-10-18(24(20,21)17-11-6-5-7-12-17)15-16(2)23-19-13-8-9-14-22-19/h5-7,11-12,16,18-19H,3,8-9,13-15H2,1-2H3
InChIKeyKUMCPVPAZFMTAA-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.56
Rot. Bonds6

About 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane

2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane (PubChem CID 85189081) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane
PubChem CID85189081
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane
SMILESCCC#CC(CC(C)OC1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O4S/c1-3-4-10-18(24(20,21)17-11-6-5-7-12-17)15-16(2)23-19-13-8-9-14-22-19/h5-7,11-12,16,18-19H,3,8-9,13-15H2,1-2H3
InChIKeyKUMCPVPAZFMTAA-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane?
The IUPAC name of 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane (CID 85189081) is 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane.
What is the SMILES notation for 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane?
The canonical SMILES for 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane is CCC#CC(CC(C)OC1CCCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane?
The InChIKey is KUMCPVPAZFMTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-3-4-10-18(24(20,21)17-11-6-5-7-12-17)15-16(2)23-19-13-8-9-14-22-19/h5-7,11-12,16,18-19H,3,8-9,13-15H2,1-2H3.
What are the key properties of 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane?
2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane has a molecular weight of 350.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)oct-5-yn-2-yloxy]oxane is sourced from PubChem (CID 85189081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).