3,3,3-trimethoxypropylsulfonylbenzene

C12H18O5S — CID 10901794

IUPAC3,3,3-trimethoxypropylsulfonylbenzene
SMILESCOC(CCS(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C12H18O5S/c1-15-12(16-2,17-3)9-10-18(13,14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyXRCCOBJCZBBJPM-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.44
Rot. Bonds7

About 3,3,3-trimethoxypropylsulfonylbenzene

3,3,3-trimethoxypropylsulfonylbenzene (PubChem CID 10901794) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3,3,3-trimethoxypropylsulfonylbenzene.

Molecular Properties

Compound Name3,3,3-trimethoxypropylsulfonylbenzene
PubChem CID10901794
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name3,3,3-trimethoxypropylsulfonylbenzene
SMILESCOC(CCS(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C12H18O5S/c1-15-12(16-2,17-3)9-10-18(13,14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyXRCCOBJCZBBJPM-UHFFFAOYSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.44
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-trimethoxypropylsulfonylbenzene?
The IUPAC name of 3,3,3-trimethoxypropylsulfonylbenzene (CID 10901794) is 3,3,3-trimethoxypropylsulfonylbenzene.
What is the SMILES notation for 3,3,3-trimethoxypropylsulfonylbenzene?
The canonical SMILES for 3,3,3-trimethoxypropylsulfonylbenzene is COC(CCS(=O)(=O)c1ccccc1)(OC)OC.
What is the InChIKey of 3,3,3-trimethoxypropylsulfonylbenzene?
The InChIKey is XRCCOBJCZBBJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-15-12(16-2,17-3)9-10-18(13,14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 3,3,3-trimethoxypropylsulfonylbenzene?
3,3,3-trimethoxypropylsulfonylbenzene has a molecular weight of 274.34 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trimethoxypropylsulfonylbenzene is sourced from PubChem (CID 10901794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).