3,3,3-triethoxypropylsulfonylbenzene

C15H24O5S — CID 2733117

IUPAC3,3,3-triethoxypropylsulfonylbenzene
SMILESCCOC(CCS(=O)(=O)c1ccccc1)(OCC)OCC
InChIInChI=1S/C15H24O5S/c1-4-18-15(19-5-2,20-6-3)12-13-21(16,17)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3
InChIKeyGDPIOMYIYYWSES-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.61
Rot. Bonds10

About 3,3,3-triethoxypropylsulfonylbenzene

3,3,3-triethoxypropylsulfonylbenzene (PubChem CID 2733117) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3,3,3-triethoxypropylsulfonylbenzene.

Molecular Properties

Compound Name3,3,3-triethoxypropylsulfonylbenzene
PubChem CID2733117
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name3,3,3-triethoxypropylsulfonylbenzene
SMILESCCOC(CCS(=O)(=O)c1ccccc1)(OCC)OCC
InChIInChI=1S/C15H24O5S/c1-4-18-15(19-5-2,20-6-3)12-13-21(16,17)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3
InChIKeyGDPIOMYIYYWSES-UHFFFAOYSA-N
XLogP2.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-triethoxypropylsulfonylbenzene?
The IUPAC name of 3,3,3-triethoxypropylsulfonylbenzene (CID 2733117) is 3,3,3-triethoxypropylsulfonylbenzene.
What is the SMILES notation for 3,3,3-triethoxypropylsulfonylbenzene?
The canonical SMILES for 3,3,3-triethoxypropylsulfonylbenzene is CCOC(CCS(=O)(=O)c1ccccc1)(OCC)OCC.
What is the InChIKey of 3,3,3-triethoxypropylsulfonylbenzene?
The InChIKey is GDPIOMYIYYWSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S/c1-4-18-15(19-5-2,20-6-3)12-13-21(16,17)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3.
What are the key properties of 3,3,3-triethoxypropylsulfonylbenzene?
3,3,3-triethoxypropylsulfonylbenzene has a molecular weight of 316.42 g/mol, XLogP of 2.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-triethoxypropylsulfonylbenzene is sourced from PubChem (CID 2733117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).