[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite

C26H53FO8S — CID 154422207

IUPAC[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite
SMILESCCCCOC(OCCC)(OC(C)C)C(C)(OC(OCC(C)C)(OC(C)CC)SF)C(OC)OCC
InChIInChI=1S/C26H53FO8S/c1-12-16-18-31-25(30-17-13-2,33-21(7)8)24(10,23(28-11)29-15-4)35-26(36-27,32-19-20(5)6)34-22(9)14-3/h20-23H,12-19H2,1-11H3
InChIKeyONPASOTXQKIBQI-UHFFFAOYSA-N
MW544.77 g/mol
LogP6.81
Rot. Bonds23

About [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite

[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite (PubChem CID 154422207) has the molecular formula C26H53FO8S and a molecular weight of 544.77 g/mol. Its IUPAC name is [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite.

Molecular Properties

Compound Name[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite
PubChem CID154422207
Molecular FormulaC26H53FO8S
Molecular Weight544.77 g/mol
Exact Mass544.34
IUPAC Name[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite
SMILESCCCCOC(OCCC)(OC(C)C)C(C)(OC(OCC(C)C)(OC(C)CC)SF)C(OC)OCC
InChIInChI=1S/C26H53FO8S/c1-12-16-18-31-25(30-17-13-2,33-21(7)8)24(10,23(28-11)29-15-4)35-26(36-27,32-19-20(5)6)34-22(9)14-3/h20-23H,12-19H2,1-11H3
InChIKeyONPASOTXQKIBQI-UHFFFAOYSA-N
XLogP6.81
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite?
The IUPAC name of [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite (CID 154422207) is [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite.
What is the SMILES notation for [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite?
The canonical SMILES for [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite is CCCCOC(OCCC)(OC(C)C)C(C)(OC(OCC(C)C)(OC(C)CC)SF)C(OC)OCC.
What is the InChIKey of [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite?
The InChIKey is ONPASOTXQKIBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53FO8S/c1-12-16-18-31-25(30-17-13-2,33-21(7)8)24(10,23(28-11)29-15-4)35-26(36-27,32-19-20(5)6)34-22(9)14-3/h20-23H,12-19H2,1-11H3.
What are the key properties of [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite?
[butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite has a molecular weight of 544.77 g/mol, XLogP of 6.81, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [butan-2-yloxy-(1-butoxy-3-ethoxy-3-methoxy-2-methyl-1-propan-2-yloxy-1-propoxypropan-2-yl)oxy-(2-methylpropoxy)methyl] thiohypofluorite is sourced from PubChem (CID 154422207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).