(2,4,6-trimethoxyphenyl)methyl methanesulfonate

C11H16O6S — CID 102620850

IUPAC(2,4,6-trimethoxyphenyl)methyl methanesulfonate
SMILESCOc1cc(OC)c(COS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C11H16O6S/c1-14-8-5-10(15-2)9(11(6-8)16-3)7-17-18(4,12)13/h5-6H,7H2,1-4H3
InChIKeyBTMLBWAQRLVQCF-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.19
Rot. Bonds6

About (2,4,6-trimethoxyphenyl)methyl methanesulfonate

(2,4,6-trimethoxyphenyl)methyl methanesulfonate (PubChem CID 102620850) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is (2,4,6-trimethoxyphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,4,6-trimethoxyphenyl)methyl methanesulfonate
PubChem CID102620850
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name(2,4,6-trimethoxyphenyl)methyl methanesulfonate
SMILESCOc1cc(OC)c(COS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C11H16O6S/c1-14-8-5-10(15-2)9(11(6-8)16-3)7-17-18(4,12)13/h5-6H,7H2,1-4H3
InChIKeyBTMLBWAQRLVQCF-UHFFFAOYSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417
2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 60921052
2-(iodomethyl)-1,3,5-trimethoxybenzene
CID 10946751
[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate
CID 177323170
(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
CID 118962022
2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003795
1,5-dimethoxy-2-(methoxymethyl)-3-methylbenzene
CID 116932273
[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate
CID 86705334
1,3,5-trimethoxy-2-(2-methylprop-2-enoxymethyl)benzene
CID 10848413
2-[(2,4,6-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 43551672
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethoxyphenyl)methyl methanesulfonate?
The IUPAC name of (2,4,6-trimethoxyphenyl)methyl methanesulfonate (CID 102620850) is (2,4,6-trimethoxyphenyl)methyl methanesulfonate.
What is the SMILES notation for (2,4,6-trimethoxyphenyl)methyl methanesulfonate?
The canonical SMILES for (2,4,6-trimethoxyphenyl)methyl methanesulfonate is COc1cc(OC)c(COS(C)(=O)=O)c(OC)c1.
What is the InChIKey of (2,4,6-trimethoxyphenyl)methyl methanesulfonate?
The InChIKey is BTMLBWAQRLVQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c1-14-8-5-10(15-2)9(11(6-8)16-3)7-17-18(4,12)13/h5-6H,7H2,1-4H3.
What are the key properties of (2,4,6-trimethoxyphenyl)methyl methanesulfonate?
(2,4,6-trimethoxyphenyl)methyl methanesulfonate has a molecular weight of 276.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethoxyphenyl)methyl methanesulfonate is sourced from PubChem (CID 102620850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).