3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate

C19H26O8S — CID 159278397

IUPAC3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate
SMILESCOc1cc(O)cc(OC)c1C.COc1cc(OS(C)(=O)=O)cc(OC)c1C
InChIInChI=1S/C10H14O5S.C9H12O3/c1-7-9(13-2)5-8(6-10(7)14-3)15-16(4,11)12;1-6-8(11-2)4-7(10)5-9(6)12-3/h5-6H,1-4H3;4-5,10H,1-3H3
InChIKeyKYPIEGYAIAZOLL-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.07
Rot. Bonds6

About 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate

3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate (PubChem CID 159278397) has the molecular formula C19H26O8S and a molecular weight of 414.48 g/mol. Its IUPAC name is 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate.

Molecular Properties

Compound Name3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate
PubChem CID159278397
Molecular FormulaC19H26O8S
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate
SMILESCOc1cc(O)cc(OC)c1C.COc1cc(OS(C)(=O)=O)cc(OC)c1C
InChIInChI=1S/C10H14O5S.C9H12O3/c1-7-9(13-2)5-8(6-10(7)14-3)15-16(4,11)12;1-6-8(11-2)4-7(10)5-9(6)12-3/h5-6H,1-4H3;4-5,10H,1-3H3
InChIKeyKYPIEGYAIAZOLL-UHFFFAOYSA-N
XLogP3.07
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate?
The IUPAC name of 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate (CID 159278397) is 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate.
What is the SMILES notation for 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate?
The canonical SMILES for 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate is COc1cc(O)cc(OC)c1C.COc1cc(OS(C)(=O)=O)cc(OC)c1C.
What is the InChIKey of 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate?
The InChIKey is KYPIEGYAIAZOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S.C9H12O3/c1-7-9(13-2)5-8(6-10(7)14-3)15-16(4,11)12;1-6-8(11-2)4-7(10)5-9(6)12-3/h5-6H,1-4H3;4-5,10H,1-3H3.
What are the key properties of 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate?
3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate has a molecular weight of 414.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate is sourced from PubChem (CID 159278397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).