1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene

C13H20O5S — CID 56659316

IUPAC1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
SMILESCOC[C@H](OC)[C@H](OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O5S/c1-16-9-12(17-2)13(18-3)10-5-7-11(8-6-10)19(4,14)15/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyZGMHNOZALIMZLI-QWHCGFSZSA-N
MW288.37 g/mol
LogP1.44
Rot. Bonds7

About 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene

1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene (PubChem CID 56659316) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
PubChem CID56659316
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
SMILESCOC[C@H](OC)[C@H](OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O5S/c1-16-9-12(17-2)13(18-3)10-5-7-11(8-6-10)19(4,14)15/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyZGMHNOZALIMZLI-QWHCGFSZSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene?
The IUPAC name of 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene (CID 56659316) is 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene.
What is the SMILES notation for 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene?
The canonical SMILES for 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene is COC[C@H](OC)[C@H](OC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene?
The InChIKey is ZGMHNOZALIMZLI-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20O5S/c1-16-9-12(17-2)13(18-3)10-5-7-11(8-6-10)19(4,14)15/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene?
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene has a molecular weight of 288.37 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 1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene is sourced from PubChem (CID 56659316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).