(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate

C15H22O5S — CID 134389517

IUPAC(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate
SMILESCCCCC1OC(c2ccccc2)OCC1OS(C)(=O)=O
InChIInChI=1S/C15H22O5S/c1-3-4-10-13-14(20-21(2,16)17)11-18-15(19-13)12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3
InChIKeyCWUADIFENLYPMD-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.64
Rot. Bonds6

About (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate

(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate (PubChem CID 134389517) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate.

Molecular Properties

Compound Name(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate
PubChem CID134389517
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate
SMILESCCCCC1OC(c2ccccc2)OCC1OS(C)(=O)=O
InChIInChI=1S/C15H22O5S/c1-3-4-10-13-14(20-21(2,16)17)11-18-15(19-13)12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3
InChIKeyCWUADIFENLYPMD-UHFFFAOYSA-N
XLogP2.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate?
The IUPAC name of (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate (CID 134389517) is (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate.
What is the SMILES notation for (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate?
The canonical SMILES for (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate is CCCCC1OC(c2ccccc2)OCC1OS(C)(=O)=O.
What is the InChIKey of (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate?
The InChIKey is CWUADIFENLYPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-3-4-10-13-14(20-21(2,16)17)11-18-15(19-13)12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3.
What are the key properties of (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate?
(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate is sourced from PubChem (CID 134389517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).