1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene

C13H20O6S — CID 14261269

IUPAC1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene
SMILESCOCc1cc(OC)c(OC)c(OC)c1CS(C)(=O)=O
InChIInChI=1S/C13H20O6S/c1-16-7-9-6-11(17-2)13(19-4)12(18-3)10(9)8-20(5,14)15/h6H,7-8H2,1-5H3
InChIKeyNRHCYHKESJWYNW-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.40
Rot. Bonds7

About 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene

1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene (PubChem CID 14261269) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene
PubChem CID14261269
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene
SMILESCOCc1cc(OC)c(OC)c(OC)c1CS(C)(=O)=O
InChIInChI=1S/C13H20O6S/c1-16-7-9-6-11(17-2)13(19-4)12(18-3)10(9)8-20(5,14)15/h6H,7-8H2,1-5H3
InChIKeyNRHCYHKESJWYNW-UHFFFAOYSA-N
XLogP1.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene (CID 14261269) is 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene is COCc1cc(OC)c(OC)c(OC)c1CS(C)(=O)=O.
What is the InChIKey of 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene?
The InChIKey is NRHCYHKESJWYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-16-7-9-6-11(17-2)13(19-4)12(18-3)10(9)8-20(5,14)15/h6H,7-8H2,1-5H3.
What are the key properties of 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene?
1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene has a molecular weight of 304.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 14261269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).