(3-methylsulfonyloxyphenyl)methyl methanesulfonate

C9H12O6S2 — CID 59304405

IUPAC(3-methylsulfonyloxyphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C9H12O6S2/c1-16(10,11)14-7-8-4-3-5-9(6-8)15-17(2,12)13/h3-6H,7H2,1-2H3
InChIKeyASCUJDAJKCOTIK-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.50
Rot. Bonds5

About (3-methylsulfonyloxyphenyl)methyl methanesulfonate

(3-methylsulfonyloxyphenyl)methyl methanesulfonate (PubChem CID 59304405) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3-methylsulfonyloxyphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-methylsulfonyloxyphenyl)methyl methanesulfonate
PubChem CID59304405
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name(3-methylsulfonyloxyphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C9H12O6S2/c1-16(10,11)14-7-8-4-3-5-9(6-8)15-17(2,12)13/h3-6H,7H2,1-2H3
InChIKeyASCUJDAJKCOTIK-UHFFFAOYSA-N
XLogP0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyloxyphenyl)methyl methanesulfonate?
The IUPAC name of (3-methylsulfonyloxyphenyl)methyl methanesulfonate (CID 59304405) is (3-methylsulfonyloxyphenyl)methyl methanesulfonate.
What is the SMILES notation for (3-methylsulfonyloxyphenyl)methyl methanesulfonate?
The canonical SMILES for (3-methylsulfonyloxyphenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of (3-methylsulfonyloxyphenyl)methyl methanesulfonate?
The InChIKey is ASCUJDAJKCOTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c1-16(10,11)14-7-8-4-3-5-9(6-8)15-17(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of (3-methylsulfonyloxyphenyl)methyl methanesulfonate?
(3-methylsulfonyloxyphenyl)methyl methanesulfonate has a molecular weight of 280.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyloxyphenyl)methyl methanesulfonate is sourced from PubChem (CID 59304405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).